(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

C49H72N16O11S — CID 89007939

About (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 89007939) has the molecular formula C49H72N16O11S and a molecular weight of 1093.28 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 89007939
• Molecular Formula: C49H72N16O11S
• Molecular Weight: 1093.28 g/mol
• Exact Mass: 1092.53
• IUPAC Name: (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCS(C)(=O)=O)NC1=O
• InChI: InChI=1S/C49H72N16O11S/c1-28(66)59-34(17-10-21-56-48(51)52)42(69)65-39-26-40(67)55-20-9-8-16-33(41(50)68)60-46(73)38(25-30-27-58-32-15-7-6-14-31(30)32)64-43(70)35(18-11-22-57-49(53)54)61-45(72)37(24-29-12-4-3-5-13-29)63-44(71)36(62-47(39)74)19-23-77(2,75)76/h3-7,12-15,27,33-39,58H,8-11,16-26H2,1-2H3,(H2,50,68)(H,55,67)(H,59,66)(H,60,73)(H,61,72)(H,62,74)(H,63,71)(H,64,70)(H,65,69)(H4,51,52,56)(H4,53,54,57)/t33?,34-,35-,36-,37+,38-,39-/m0/s1
• InChIKey: LDCDTOHTJAIAKB-XDPYUCNVSA-N
• XLogP: -3.92
• TPSA: 454.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.28
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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 (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The IUPAC name of (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 89007939) is (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

What is the SMILES notation for (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The canonical SMILES for (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCS(C)(=O)=O)NC1=O.

What is the InChIKey of (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The InChIKey is LDCDTOHTJAIAKB-XDPYUCNVSA-N. The full InChI is InChI=1S/C49H72N16O11S/c1-28(66)59-34(17-10-21-56-48(51)52)42(69)65-39-26-40(67)55-20-9-8-16-33(41(50)68)60-46(73)38(25-30-27-58-32-15-7-6-14-31(30)32)64-43(70)35(18-11-22-57-49(53)54)61-45(72)37(24-29-12-4-3-5-13-29)63-44(71)36(62-47(39)74)19-23-77(2,75)76/h3-7,12-15,27,33-39,58H,8-11,16-26H2,1-2H3,(H2,50,68)(H,55,67)(H,59,66)(H,60,73)(H,61,72)(H,62,74)(H,63,71)(H,64,70)(H,65,69)(H4,51,52,56)(H4,53,54,57)/t33?,34-,35-,36-,37+,38-,39-/m0/s1.

What are the key properties of (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1093.28 g/mol, XLogP of -3.92, 19 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 89007939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).