2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide

C34H45N11O6S — CID 71551145

About 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide

2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (PubChem CID 71551145) has the molecular formula C34H45N11O6S and a molecular weight of 735.87 g/mol. Its IUPAC name is 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
• PubChem CID: 71551145
• Molecular Formula: C34H45N11O6S
• Molecular Weight: 735.87 g/mol
• Exact Mass: 735.33
• IUPAC Name: 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
• SMILES: CSCC[C@H]1NC(=O)[C@H](CNC(=O)c2ccccc2N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O
• InChI: InChI=1S/C34H45N11O6S/c1-52-14-12-25-30(48)41-18-28(46)42-26(15-19-16-39-23-10-5-3-7-20(19)23)32(50)43-24(11-6-13-38-34(36)37)31(49)45-27(33(51)44-25)17-40-29(47)21-8-2-4-9-22(21)35/h2-5,7-10,16,24-27,39H,6,11-15,17-18,35H2,1H3,(H,40,47)(H,41,48)(H,42,46)(H,43,50)(H,44,51)(H,45,49)(H4,36,37,38)/t24-,25+,26-,27-/m0/s1
• InChIKey: IWQNSIJNAMIIOH-XUJYPJAKSA-N
• XLogP: -1.40
• TPSA: 280.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.87
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The IUPAC name of 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (CID 71551145) is 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide.

What is the SMILES notation for 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The canonical SMILES for 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is CSCC[C@H]1NC(=O)[C@H](CNC(=O)c2ccccc2N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O.

What is the InChIKey of 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The InChIKey is IWQNSIJNAMIIOH-XUJYPJAKSA-N. The full InChI is InChI=1S/C34H45N11O6S/c1-52-14-12-25-30(48)41-18-28(46)42-26(15-19-16-39-23-10-5-3-7-20(19)23)32(50)43-24(11-6-13-38-34(36)37)31(49)45-27(33(51)44-25)17-40-29(47)21-8-2-4-9-22(21)35/h2-5,7-10,16,24-27,39H,6,11-15,17-18,35H2,1H3,(H,40,47)(H,41,48)(H,42,46)(H,43,50)(H,44,51)(H,45,49)(H4,36,37,38)/t24-,25+,26-,27-/m0/s1.

What are the key properties of 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide has a molecular weight of 735.87 g/mol, XLogP of -1.40, 12 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[(2S,5R,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is sourced from PubChem (CID 71551145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).