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

C39H43N9O6S — CID 71551206

About 2-amino-N-[[(2S,5R,11S,14S)-11,14-bis(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)-11,14-bis(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 71551206) has the molecular formula C39H43N9O6S and a molecular weight of 765.90 g/mol. Its IUPAC name is 2-amino-N-[[(2S,5R,11S,14S)-11,14-bis(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)-11,14-bis(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: 71551206
• Molecular Formula: C39H43N9O6S
• Molecular Weight: 765.90 g/mol
• Exact Mass: 765.31
• IUPAC Name: 2-amino-N-[[(2S,5R,11S,14S)-11,14-bis(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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O
• InChI: InChI=1S/C39H43N9O6S/c1-55-15-14-30-36(51)44-21-34(49)45-31(16-22-18-41-28-12-6-3-8-24(22)28)37(52)47-32(17-23-19-42-29-13-7-4-9-25(23)29)38(53)48-33(39(54)46-30)20-43-35(50)26-10-2-5-11-27(26)40/h2-13,18-19,30-33,41-42H,14-17,20-21,40H2,1H3,(H,43,50)(H,44,51)(H,45,49)(H,46,54)(H,47,52)(H,48,53)/t30-,31+,32+,33+/m1/s1
• InChIKey: BALHMNONOKBGDV-GJBCSVNNSA-N
• XLogP: 1.27
• TPSA: 232.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.90
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2S,5R,11S,14S)-11,14-bis(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)-11,14-bis(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (CID 71551206) is 2-amino-N-[[(2S,5R,11S,14S)-11,14-bis(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)-11,14-bis(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)-11,14-bis(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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O.

What is the InChIKey of 2-amino-N-[[(2S,5R,11S,14S)-11,14-bis(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 BALHMNONOKBGDV-GJBCSVNNSA-N. The full InChI is InChI=1S/C39H43N9O6S/c1-55-15-14-30-36(51)44-21-34(49)45-31(16-22-18-41-28-12-6-3-8-24(22)28)37(52)47-32(17-23-19-42-29-13-7-4-9-25(23)29)38(53)48-33(39(54)46-30)20-43-35(50)26-10-2-5-11-27(26)40/h2-13,18-19,30-33,41-42H,14-17,20-21,40H2,1H3,(H,43,50)(H,44,51)(H,45,49)(H,46,54)(H,47,52)(H,48,53)/t30-,31+,32+,33+/m1/s1.

What are the key properties of 2-amino-N-[[(2S,5R,11S,14S)-11,14-bis(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)-11,14-bis(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 765.90 g/mol, XLogP of 1.27, 10 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[(2S,5R,11S,14S)-11,14-bis(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 71551206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).