2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide

C35H39N9O10S — CID 44590062

About 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide

2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide (PubChem CID 44590062) has the molecular formula C35H39N9O10S and a molecular weight of 777.82 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide
• PubChem CID: 44590062
• Molecular Formula: C35H39N9O10S
• Molecular Weight: 777.82 g/mol
• Exact Mass: 777.25
• IUPAC Name: 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide
• SMILES: NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)c1ccccc1N
• InChI: InChI=1S/C35H39N9O10S/c36-22-7-3-1-6-21(22)32(49)43-26(16-45)34(51)42-25(13-19-14-38-23-8-4-2-5-20(19)23)33(50)39-15-30(47)40-27(17-55)35(52)41-24(31(37)48)11-18-9-10-29(46)28(12-18)44(53)54/h1-10,12,14,24-27,38,45-46,55H,11,13,15-17,36H2,(H2,37,48)(H,39,50)(H,40,47)(H,41,52)(H,42,51)(H,43,49)/t24-,25-,26-,27-/m0/s1
• InChIKey: KRIVKGRBOGHIIK-FWEHEUNISA-N
• XLogP: -1.07
• TPSA: 314.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.82
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide (CID 44590062) is 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide is NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)c1ccccc1N.

What is the InChIKey of 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide?

The InChIKey is KRIVKGRBOGHIIK-FWEHEUNISA-N. The full InChI is InChI=1S/C35H39N9O10S/c36-22-7-3-1-6-21(22)32(49)43-26(16-45)34(51)42-25(13-19-14-38-23-8-4-2-5-20(19)23)33(50)39-15-30(47)40-27(17-55)35(52)41-24(31(37)48)11-18-9-10-29(46)28(12-18)44(53)54/h1-10,12,14,24-27,38,45-46,55H,11,13,15-17,36H2,(H2,37,48)(H,39,50)(H,40,47)(H,41,52)(H,42,51)(H,43,49)/t24-,25-,26-,27-/m0/s1.

What are the key properties of 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide?

2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide has a molecular weight of 777.82 g/mol, XLogP of -1.07, 18 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 44590062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).