(3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide

C40H56N6O7S2 — CID 88657993

About (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide

(3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide (PubChem CID 88657993) has the molecular formula C40H56N6O7S2 and a molecular weight of 797.06 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide.

Molecular Properties

• Compound Name: (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide
• PubChem CID: 88657993
• Molecular Formula: C40H56N6O7S2
• Molecular Weight: 797.06 g/mol
• Exact Mass: 796.37
• IUPAC Name: (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide
• SMILES: CCC(C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CCSSc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C40H56N6O7S2/c1-7-27(6)24-42-37(49)23-35(47)31(20-25(2)3)44-38(50)32(21-26(4)5)45-39(51)33(22-29-14-10-13-28-12-8-9-15-30(28)29)43-36(48)17-19-54-55-40-34(46(52)53)16-11-18-41-40/h8-16,18,25-27,31-33,35,47H,7,17,19-24H2,1-6H3,(H,42,49)(H,43,48)(H,44,50)(H,45,51)/t27?,31-,32-,33-,35-/m0/s1
• InChIKey: KALWCUGQUALMGB-HQBNLOBSSA-N
• XLogP: 5.98
• TPSA: 192.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.06
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide?

The IUPAC name of (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide (CID 88657993) is (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide.

What is the SMILES notation for (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide?

The canonical SMILES for (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide is CCC(C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CCSSc1ncccc1[N+](=O)[O-].

What is the InChIKey of (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide?

The InChIKey is KALWCUGQUALMGB-HQBNLOBSSA-N. The full InChI is InChI=1S/C40H56N6O7S2/c1-7-27(6)24-42-37(49)23-35(47)31(20-25(2)3)44-38(50)32(21-26(4)5)45-39(51)33(22-29-14-10-13-28-12-8-9-15-30(28)29)43-36(48)17-19-54-55-40-34(46(52)53)16-11-18-41-40/h8-16,18,25-27,31-33,35,47H,7,17,19-24H2,1-6H3,(H,42,49)(H,43,48)(H,44,50)(H,45,51)/t27?,31-,32-,33-,35-/m0/s1.

What are the key properties of (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide?

(3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide has a molecular weight of 797.06 g/mol, XLogP of 5.98, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide is sourced from PubChem (CID 88657993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).