(4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid

C126H160N28O33S2 — CID 162666157

About (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid (PubChem CID 162666157) has the molecular formula C126H160N28O33S2 and a molecular weight of 2658.96 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid
• PubChem CID: 162666157
• Molecular Formula: C126H160N28O33S2
• Molecular Weight: 2658.96 g/mol
• Exact Mass: 2657.11
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CN)CSCc2ccc(cc2)-c2ccc(cc2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C126H160N28O33S2/c1-64(2)46-91-118(178)150-93(49-74-55-135-84-19-9-7-17-78(74)84)120(180)153-95(122(182)144-87(22-11-14-44-128)115(175)145-88(37-40-99(130)158)113(173)141-65(3)110(170)139-58-104(163)137-56-102(161)136-57-103(162)138-59-105(164)142-85(109(132)169)20-12-15-45-133-112(172)72-31-34-80-79(47-72)125(185)187-126(80)81-35-32-75(156)50-97(81)186-98-51-76(157)33-36-82(98)126)62-188-60-68-23-27-70(28-24-68)71-29-25-69(26-30-71)61-189-63-96(152-117(177)90(39-42-107(167)168)147-119(179)92(148-111(171)66(4)140-101(160)53-129)48-73-54-134-83-18-8-6-16-77(73)83)123(183)154-108(67(5)155)124(184)151-94(52-100(131)159)121(181)143-86(21-10-13-43-127)114(174)146-89(116(176)149-91)38-41-106(165)166/h6-9,16-19,23-36,47,50-51,54-55,64-67,85-96,108,134-135,155-157H,10-15,20-22,37-46,48-49,52-53,56-63,127-129H2,1-5H3,(H2,130,158)(H2,131,159)(H2,132,169)(H,133,172)(H,136,161)(H,137,163)(H,138,162)(H,139,170)(H,140,160)(H,141,173)(H,142,164)(H,143,181)(H,144,182)(H,145,175)(H,146,174)(H,147,179)(H,148,171)(H,149,176)(H,150,178)(H,151,184)(H,152,177)(H,153,180)(H,154,183)(H,165,166)(H,167,168)/t65-,66-,67+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,108-/m0/s1
• InChIKey: ASVCCOFSYJQTGW-NSCDODKCSA-N
• XLogP: -3.36
• TPSA: 991.73 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 36
• Rotatable Bonds: 57
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2658.96
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid (CID 162666157) is (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CN)CSCc2ccc(cc2)-c2ccc(cc2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid?

The InChIKey is ASVCCOFSYJQTGW-NSCDODKCSA-N. The full InChI is InChI=1S/C126H160N28O33S2/c1-64(2)46-91-118(178)150-93(49-74-55-135-84-19-9-7-17-78(74)84)120(180)153-95(122(182)144-87(22-11-14-44-128)115(175)145-88(37-40-99(130)158)113(173)141-65(3)110(170)139-58-104(163)137-56-102(161)136-57-103(162)138-59-105(164)142-85(109(132)169)20-12-15-45-133-112(172)72-31-34-80-79(47-72)125(185)187-126(80)81-35-32-75(156)50-97(81)186-98-51-76(157)33-36-82(98)126)62-188-60-68-23-27-70(28-24-68)71-29-25-69(26-30-71)61-189-63-96(152-117(177)90(39-42-107(167)168)147-119(179)92(148-111(171)66(4)140-101(160)53-129)48-73-54-134-83-18-8-6-16-77(73)83)123(183)154-108(67(5)155)124(184)151-94(52-100(131)159)121(181)143-86(21-10-13-43-127)114(174)146-89(116(176)149-91)38-41-106(165)166/h6-9,16-19,23-36,47,50-51,54-55,64-67,85-96,108,134-135,155-157H,10-15,20-22,37-46,48-49,52-53,56-63,127-129H2,1-5H3,(H2,130,158)(H2,131,159)(H2,132,169)(H,133,172)(H,136,161)(H,137,163)(H,138,162)(H,139,170)(H,140,160)(H,141,173)(H,142,164)(H,143,181)(H,144,182)(H,145,175)(H,146,174)(H,147,179)(H,148,171)(H,149,176)(H,150,178)(H,151,184)(H,152,177)(H,153,180)(H,154,183)(H,165,166)(H,167,168)/t65-,66-,67+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,108-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid has a molecular weight of 2658.96 g/mol, XLogP of -3.36, 57 rotatable bonds, 33 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(9R,12S,15S,18S,21S,24S,27S,30R)-9-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[2-[[2-[[2-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-11,14,17,20,23,26,29-heptaoxo-7,32-dithia-10,13,16,19,22,25,28-heptazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-30-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162666157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).