(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C143H238N34O45S2 — CID 175961837

About (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 175961837) has the molecular formula C143H238N34O45S2 and a molecular weight of 3217.80 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175961837
• Molecular Formula: C143H238N34O45S2
• Molecular Weight: 3217.80 g/mol
• Exact Mass: 3215.68
• IUPAC Name: (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C143H238N34O45S2/c1-31-72(19)110(173-128(206)90(52-65(5)6)162-125(203)89(51-64(3)4)156-100(184)59-146-99(183)58-147-115(193)75(22)154-136(214)106(68(11)12)169-127(205)92(54-67(9)10)165-134(212)98-39-36-49-177(98)102(186)61-149-116(194)74(21)151-123(201)88(46-50-224-30)158-121(199)85-38-35-48-145-85)139(217)155-79(26)120(198)167-97(63-223)133(211)164-93(55-83-40-42-84(182)43-41-83)130(208)170-108(70(15)16)138(216)174-111(73(20)32-2)140(218)176-112(80(27)179)135(213)148-60-101(185)168-113(81(28)180)141(219)166-96(62-178)132(210)153-78(25)119(197)160-94(56-104(189)190)126(204)163-91(53-66(7)8)129(207)175-114(82(29)181)142(220)171-107(69(13)14)137(215)159-87(44-45-103(187)188)124(202)157-86(37-33-34-47-144)122(200)152-76(23)117(195)150-77(24)118(196)161-95(57-105(191)192)131(209)172-109(71(17)18)143(221)222/h40-43,64-82,85-98,106-114,145,178-182,223H,31-39,44-63,144H2,1-30H3,(H,146,183)(H,147,193)(H,148,213)(H,149,194)(H,150,195)(H,151,201)(H,152,200)(H,153,210)(H,154,214)(H,155,217)(H,156,184)(H,157,202)(H,158,199)(H,159,215)(H,160,197)(H,161,196)(H,162,203)(H,163,204)(H,164,211)(H,165,212)(H,166,219)(H,167,198)(H,168,185)(H,169,205)(H,170,208)(H,171,220)(H,172,209)(H,173,206)(H,174,216)(H,175,207)(H,176,218)(H,187,188)(H,189,190)(H,191,192)(H,221,222)/t72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1
• InChIKey: KEBPKVUXZJSZQP-HPZGMQNMSA-N
• XLogP: -10.90
• TPSA: 1210.81 Ų
• H-Bond Donors: 43
• H-Bond Acceptors: 45
• Rotatable Bonds: 101
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3217.80
LogP ≤ 5	-10.90
H-Bond Donors ≤ 5	43
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 175961837) is (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C.

What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is KEBPKVUXZJSZQP-HPZGMQNMSA-N. The full InChI is InChI=1S/C143H238N34O45S2/c1-31-72(19)110(173-128(206)90(52-65(5)6)162-125(203)89(51-64(3)4)156-100(184)59-146-99(183)58-147-115(193)75(22)154-136(214)106(68(11)12)169-127(205)92(54-67(9)10)165-134(212)98-39-36-49-177(98)102(186)61-149-116(194)74(21)151-123(201)88(46-50-224-30)158-121(199)85-38-35-48-145-85)139(217)155-79(26)120(198)167-97(63-223)133(211)164-93(55-83-40-42-84(182)43-41-83)130(208)170-108(70(15)16)138(216)174-111(73(20)32-2)140(218)176-112(80(27)179)135(213)148-60-101(185)168-113(81(28)180)141(219)166-96(62-178)132(210)153-78(25)119(197)160-94(56-104(189)190)126(204)163-91(53-66(7)8)129(207)175-114(82(29)181)142(220)171-107(69(13)14)137(215)159-87(44-45-103(187)188)124(202)157-86(37-33-34-47-144)122(200)152-76(23)117(195)150-77(24)118(196)161-95(57-105(191)192)131(209)172-109(71(17)18)143(221)222/h40-43,64-82,85-98,106-114,145,178-182,223H,31-39,44-63,144H2,1-30H3,(H,146,183)(H,147,193)(H,148,213)(H,149,194)(H,150,195)(H,151,201)(H,152,200)(H,153,210)(H,154,214)(H,155,217)(H,156,184)(H,157,202)(H,158,199)(H,159,215)(H,160,197)(H,161,196)(H,162,203)(H,163,204)(H,164,211)(H,165,212)(H,166,219)(H,167,198)(H,168,185)(H,169,205)(H,170,208)(H,171,220)(H,172,209)(H,173,206)(H,174,216)(H,175,207)(H,176,218)(H,187,188)(H,189,190)(H,191,192)(H,221,222)/t72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 3217.80 g/mol, XLogP of -10.90, 101 rotatable bonds, 43 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175961837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).