(2S)-2-[[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]acetyl]amino]-6-aminohexanamide

C38H56N12O12 — CID 56640593

About (2S)-2-[[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]acetyl]amino]-6-aminohexanamide

(2S)-2-[[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]acetyl]amino]-6-aminohexanamide (PubChem CID 56640593) has the molecular formula C38H56N12O12 and a molecular weight of 872.94 g/mol. Its IUPAC name is (2S)-2-[[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]acetyl]amino]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[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]acetyl]amino]-6-aminohexanamide
• PubChem CID: 56640593
• Molecular Formula: C38H56N12O12
• Molecular Weight: 872.94 g/mol
• Exact Mass: 872.41
• IUPAC Name: (2S)-2-[[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]acetyl]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)NCC(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C38H56N12O12/c1-22(52)45-29(21-51)38(60)48-26(9-3-5-13-40)35(57)43-20-33(55)47-28(16-24-7-6-14-42-18-24)37(59)49-27(15-23-10-11-31(53)30(17-23)50(61)62)36(58)44-19-32(54)46-25(34(41)56)8-2-4-12-39/h6-7,10-11,14,17-18,25-29,51,53H,2-5,8-9,12-13,15-16,19-21,39-40H2,1H3,(H2,41,56)(H,43,57)(H,44,58)(H,45,52)(H,46,54)(H,47,55)(H,48,60)(H,49,59)/t25-,26-,27-,28-,29-/m0/s1
• InChIKey: XKSUKSQQCXXBLM-ZIUUJSQJSA-N
• XLogP: -4.11
• TPSA: 395.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.94
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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-[[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]acetyl]amino]-6-aminohexanamide?

The IUPAC name of (2S)-2-[[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]acetyl]amino]-6-aminohexanamide (CID 56640593) is (2S)-2-[[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]acetyl]amino]-6-aminohexanamide.

What is the SMILES notation for (2S)-2-[[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]acetyl]amino]-6-aminohexanamide?

The canonical SMILES for (2S)-2-[[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]acetyl]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)NCC(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-2-[[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]acetyl]amino]-6-aminohexanamide?

The InChIKey is XKSUKSQQCXXBLM-ZIUUJSQJSA-N. The full InChI is InChI=1S/C38H56N12O12/c1-22(52)45-29(21-51)38(60)48-26(9-3-5-13-40)35(57)43-20-33(55)47-28(16-24-7-6-14-42-18-24)37(59)49-27(15-23-10-11-31(53)30(17-23)50(61)62)36(58)44-19-32(54)46-25(34(41)56)8-2-4-12-39/h6-7,10-11,14,17-18,25-29,51,53H,2-5,8-9,12-13,15-16,19-21,39-40H2,1H3,(H2,41,56)(H,43,57)(H,44,58)(H,45,52)(H,46,54)(H,47,55)(H,48,60)(H,49,59)/t25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[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]acetyl]amino]-6-aminohexanamide?

(2S)-2-[[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]acetyl]amino]-6-aminohexanamide has a molecular weight of 872.94 g/mol, XLogP of -4.11, 28 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[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]acetyl]amino]-6-aminohexanamide is sourced from PubChem (CID 56640593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).