(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide

C33H60N8O10S2 — CID 102509812

About (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide (PubChem CID 102509812) has the molecular formula C33H60N8O10S2 and a molecular weight of 793.02 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
• PubChem CID: 102509812
• Molecular Formula: C33H60N8O10S2
• Molecular Weight: 793.02 g/mol
• Exact Mass: 792.39
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C33H60N8O10S2/c1-19(44)37-24(16-20-8-5-4-6-9-20)32(51)38-21(10-7-13-36-33(34)35)29(48)39-22(11-14-52-2)30(49)40-23(12-15-53-3)31(50)41-25(17-42)27(46)28(47)26(45)18-43/h17,20-28,43,45-47H,4-16,18H2,1-3H3,(H,37,44)(H,38,51)(H,39,48)(H,40,49)(H,41,50)(H4,34,35,36)/t21-,22-,23-,24-,25-,26+,27+,28-/m0/s1
• InChIKey: LBGGRQFOPJSBJF-UQBLDCMMSA-N
• XLogP: -2.77
• TPSA: 307.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.02
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide (CID 102509812) is (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide is CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?

The InChIKey is LBGGRQFOPJSBJF-UQBLDCMMSA-N. The full InChI is InChI=1S/C33H60N8O10S2/c1-19(44)37-24(16-20-8-5-4-6-9-20)32(51)38-21(10-7-13-36-33(34)35)29(48)39-22(11-14-52-2)30(49)40-23(12-15-53-3)31(50)41-25(17-42)27(46)28(47)26(45)18-43/h17,20-28,43,45-47H,4-16,18H2,1-3H3,(H,37,44)(H,38,51)(H,39,48)(H,40,49)(H,41,50)(H4,34,35,36)/t21-,22-,23-,24-,25-,26+,27+,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?

(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide has a molecular weight of 793.02 g/mol, XLogP of -2.77, 26 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 102509812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).