(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C59H94N18O23 — CID 10235847

About (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10235847) has the molecular formula C59H94N18O23 and a molecular weight of 1423.50 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10235847
• Molecular Formula: C59H94N18O23
• Molecular Weight: 1423.50 g/mol
• Exact Mass: 1422.67
• IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C59H94N18O23/c1-26(2)44(73-39(79)24-60)54(95)68-28(4)47(88)66-27(3)46(87)67-29(5)48(89)74-45(31(7)78)57(98)77-21-11-15-38(77)52(93)70-33(12-8-18-63-59(61)62)55(96)75-19-9-14-37(75)53(94)72-35(23-43(85)86)56(97)76-20-10-13-36(76)51(92)69-32(16-17-41(81)82)50(91)71-34(22-42(83)84)49(90)64-25-40(80)65-30(6)58(99)100/h26-38,44-45,78H,8-25,60H2,1-7H3,(H,64,90)(H,65,80)(H,66,88)(H,67,87)(H,68,95)(H,69,92)(H,70,93)(H,71,91)(H,72,94)(H,73,79)(H,74,89)(H,81,82)(H,83,84)(H,85,86)(H,99,100)(H4,61,62,63)/t27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,44-,45-/m0/s1
• InChIKey: TWUBFGFFHSDCNL-KMABUJHXSA-N
• XLogP: -9.05
• TPSA: 640.88 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.50
LogP ≤ 5	-9.05
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 10235847) is (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is TWUBFGFFHSDCNL-KMABUJHXSA-N. The full InChI is InChI=1S/C59H94N18O23/c1-26(2)44(73-39(79)24-60)54(95)68-28(4)47(88)66-27(3)46(87)67-29(5)48(89)74-45(31(7)78)57(98)77-21-11-15-38(77)52(93)70-33(12-8-18-63-59(61)62)55(96)75-19-9-14-37(75)53(94)72-35(23-43(85)86)56(97)76-20-10-13-36(76)51(92)69-32(16-17-41(81)82)50(91)71-34(22-42(83)84)49(90)64-25-40(80)65-30(6)58(99)100/h26-38,44-45,78H,8-25,60H2,1-7H3,(H,64,90)(H,65,80)(H,66,88)(H,67,87)(H,68,95)(H,69,92)(H,70,93)(H,71,91)(H,72,94)(H,73,79)(H,74,89)(H,81,82)(H,83,84)(H,85,86)(H,99,100)(H4,61,62,63)/t27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,44-,45-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1423.50 g/mol, XLogP of -9.05, 39 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-3-carboxy-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10235847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).