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

C40H46N12O6 — CID 71551032

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

2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (PubChem CID 71551032) has the molecular formula C40H46N12O6 and a molecular weight of 790.89 g/mol. Its IUPAC name is 2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
• PubChem CID: 71551032
• Molecular Formula: C40H46N12O6
• Molecular Weight: 790.89 g/mol
• Exact Mass: 790.37
• IUPAC Name: 2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CNC(=O)c2ccccc2N)NC1=O
• InChI: InChI=1S/C40H46N12O6/c41-27-11-4-1-10-26(27)35(54)47-20-33-39(58)51-31(16-22-18-45-28-12-5-2-8-24(22)28)36(55)48-21-34(53)49-32(17-23-19-46-29-13-6-3-9-25(23)29)38(57)50-30(37(56)52-33)14-7-15-44-40(42)43/h1-6,8-13,18-19,30-33,45-46H,7,14-17,20-21,41H2,(H,47,54)(H,48,55)(H,49,53)(H,50,57)(H,51,58)(H,52,56)(H4,42,43,44)/t30-,31-,32-,33-/m0/s1
• InChIKey: HKDRTXVFOGPCGV-YRCZKMHPSA-N
• XLogP: -0.43
• TPSA: 296.60 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.89
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (CID 71551032) is 2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-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,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The canonical SMILES for 2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CNC(=O)c2ccccc2N)NC1=O.

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

The InChIKey is HKDRTXVFOGPCGV-YRCZKMHPSA-N. The full InChI is InChI=1S/C40H46N12O6/c41-27-11-4-1-10-26(27)35(54)47-20-33-39(58)51-31(16-22-18-45-28-12-5-2-8-24(22)28)36(55)48-21-34(53)49-32(17-23-19-46-29-13-6-3-9-25(23)29)38(57)50-30(37(56)52-33)14-7-15-44-40(42)43/h1-6,8-13,18-19,30-33,45-46H,7,14-17,20-21,41H2,(H,47,54)(H,48,55)(H,49,53)(H,50,57)(H,51,58)(H,52,56)(H4,42,43,44)/t30-,31-,32-,33-/m0/s1.

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

2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide has a molecular weight of 790.89 g/mol, XLogP of -0.43, 11 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[(2S,5S,11S,14S)-14-[3-(diaminomethylideneamino)propyl]-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is sourced from PubChem (CID 71551032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).