(2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide

C58H68N8O14S — CID 155513353

About (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide

(2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide (PubChem CID 155513353) has the molecular formula C58H68N8O14S and a molecular weight of 1133.29 g/mol. Its IUPAC name is (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide
• PubChem CID: 155513353
• Molecular Formula: C58H68N8O14S
• Molecular Weight: 1133.29 g/mol
• Exact Mass: 1132.46
• IUPAC Name: (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C58H68N8O14S/c1-8-30(6)48(66-50(71)33-14-17-36-39(23-33)58(80-56(36)77)37-18-15-34(67)24-45(37)79-46-25-35(68)16-19-38(46)58)55(76)63-42(26-47(59)69)53(74)65-44-27-81-57(78)43(21-29(4)5)64-51(72)40(20-28(2)3)62-52(73)41(22-32-12-10-9-11-13-32)61-49(70)31(7)60-54(44)75/h9-19,23-25,28-31,40-44,48,67-68H,8,20-22,26-27H2,1-7H3,(H2,59,69)(H,60,75)(H,61,70)(H,62,73)(H,63,76)(H,64,72)(H,65,74)(H,66,71)/t30-,31-,40-,41-,42-,43-,44-,48-/m0/s1
• InChIKey: JWSRJCBKPIOUAD-WOMPOTBWSA-N
• XLogP: 3.22
• TPSA: 339.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.29
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide (CID 155513353) is (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide is CC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide?

The InChIKey is JWSRJCBKPIOUAD-WOMPOTBWSA-N. The full InChI is InChI=1S/C58H68N8O14S/c1-8-30(6)48(66-50(71)33-14-17-36-39(23-33)58(80-56(36)77)37-18-15-34(67)24-45(37)79-46-25-35(68)16-19-38(46)58)55(76)63-42(26-47(59)69)53(74)65-44-27-81-57(78)43(21-29(4)5)64-51(72)40(20-28(2)3)62-52(73)41(22-32-12-10-9-11-13-32)61-49(70)31(7)60-54(44)75/h9-19,23-25,28-31,40-44,48,67-68H,8,20-22,26-27H2,1-7H3,(H2,59,69)(H,60,75)(H,61,70)(H,62,73)(H,63,76)(H,64,72)(H,65,74)(H,66,71)/t30-,31-,40-,41-,42-,43-,44-,48-/m0/s1.

What are the key properties of (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide?

(2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide has a molecular weight of 1133.29 g/mol, XLogP of 3.22, 16 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,6S,9S,12S,15R)-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-2-[[(2S,3S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-methylpentanoyl]amino]butanediamide is sourced from PubChem (CID 155513353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).