(3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide

C48H67N11O9 — CID 165049109

About (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide

(3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide (PubChem CID 165049109) has the molecular formula C48H67N11O9 and a molecular weight of 942.13 g/mol. Its IUPAC name is (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide
• PubChem CID: 165049109
• Molecular Formula: C48H67N11O9
• Molecular Weight: 942.13 g/mol
• Exact Mass: 941.51
• IUPAC Name: (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C48H67N11O9/c1-4-5-16-36(56-29(3)60)47(68)57-37-18-19-42(63)52-22-20-32(45(66)59-39(43(49)64)24-33-27-54-35-17-10-9-15-34(33)35)26-40(61)31(14-11-21-53-48(50)51)25-41(62)38(23-30-12-7-6-8-13-30)58-44(65)28(2)55-46(37)67/h6-10,12-13,15,17,27-28,31-32,36-39,54H,4-5,11,14,16,18-26H2,1-3H3,(H2,49,64)(H,52,63)(H,55,67)(H,56,60)(H,57,68)(H,58,65)(H,59,66)(H4,50,51,53)/t28-,31+,32+,36-,37-,38+,39-/m0/s1
• InChIKey: PJQIFIORGYVDBO-BQCYKBEUSA-N
• XLogP: 0.60
• TPSA: 332.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.13
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide?

The IUPAC name of (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide (CID 165049109) is (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide.

What is the SMILES notation for (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide?

The canonical SMILES for (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide?

The InChIKey is PJQIFIORGYVDBO-BQCYKBEUSA-N. The full InChI is InChI=1S/C48H67N11O9/c1-4-5-16-36(56-29(3)60)47(68)57-37-18-19-42(63)52-22-20-32(45(66)59-39(43(49)64)24-33-27-54-35-17-10-9-15-34(33)35)26-40(61)31(14-11-21-53-48(50)51)25-41(62)38(23-30-12-7-6-8-13-30)58-44(65)28(2)55-46(37)67/h6-10,12-13,15,17,27-28,31-32,36-39,54H,4-5,11,14,16,18-26H2,1-3H3,(H2,49,64)(H,52,63)(H,55,67)(H,56,60)(H,57,68)(H,58,65)(H,59,66)(H4,50,51,53)/t28-,31+,32+,36-,37-,38+,39-/m0/s1.

What are the key properties of (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide?

(3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide has a molecular weight of 942.13 g/mol, XLogP of 0.60, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,13R,16R,19R)-6-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadecane-13-carboxamide is sourced from PubChem (CID 165049109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).