(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide

C36H53N11O11 — CID 56640658

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide (PubChem CID 56640658) has the molecular formula C36H53N11O11 and a molecular weight of 815.89 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide
• PubChem CID: 56640658
• Molecular Formula: C36H53N11O11
• Molecular Weight: 815.89 g/mol
• Exact Mass: 815.39
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide
• SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C36H53N11O11/c1-21(49)42-28(20-48)36(56)45-25(9-3-5-13-38)33(53)41-19-31(51)43-26(16-23-7-6-14-40-18-23)34(54)46-27(15-22-10-11-30(50)29(17-22)47(57)58)35(55)44-24(32(39)52)8-2-4-12-37/h6-7,10-11,14,17-18,24-28,48,50H,2-5,8-9,12-13,15-16,19-20,37-38H2,1H3,(H2,39,52)(H,41,53)(H,42,49)(H,43,51)(H,44,55)(H,45,56)(H,46,54)/t24-,25-,26-,27-,28-/m0/s1
• InChIKey: VRTYAESBHPBGAH-XLIKFSOKSA-N
• XLogP: -3.22
• TPSA: 366.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.89
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide (CID 56640658) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide?

The InChIKey is VRTYAESBHPBGAH-XLIKFSOKSA-N. The full InChI is InChI=1S/C36H53N11O11/c1-21(49)42-28(20-48)36(56)45-25(9-3-5-13-38)33(53)41-19-31(51)43-26(16-23-7-6-14-40-18-23)34(54)46-27(15-22-10-11-30(50)29(17-22)47(57)58)35(55)44-24(32(39)52)8-2-4-12-37/h6-7,10-11,14,17-18,24-28,48,50H,2-5,8-9,12-13,15-16,19-20,37-38H2,1H3,(H2,39,52)(H,41,53)(H,42,49)(H,43,51)(H,44,55)(H,45,56)(H,46,54)/t24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide has a molecular weight of 815.89 g/mol, XLogP of -3.22, 26 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 56640658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).