(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide

C33H49N9O9 — CID 71455136

About (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide (PubChem CID 71455136) has the molecular formula C33H49N9O9 and a molecular weight of 715.81 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide.

Molecular Properties

• Compound Name: (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
• PubChem CID: 71455136
• Molecular Formula: C33H49N9O9
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.37
• IUPAC Name: (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C33H49N9O9/c1-17-15-27(46)51-26-16-22(11-12-23(17)26)40-30(48)24(9-6-7-13-36-20(4)44)42-31(49)25(10-8-14-37-33(34)35)41-29(47)18(2)38-32(50)28(19(3)43)39-21(5)45/h11-12,15-16,18-19,24-25,28,43H,6-10,13-14H2,1-5H3,(H,36,44)(H,38,50)(H,39,45)(H,40,48)(H,41,47)(H,42,49)(H4,34,35,37)/t18-,19-,24-,25-,28-/m0/s1
• InChIKey: QCBFFULMXDMKEY-WVJGBFKCSA-N
• XLogP: -1.24
• TPSA: 289.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide?

The IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide (CID 71455136) is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide.

What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide?

The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide?

The InChIKey is QCBFFULMXDMKEY-WVJGBFKCSA-N. The full InChI is InChI=1S/C33H49N9O9/c1-17-15-27(46)51-26-16-22(11-12-23(17)26)40-30(48)24(9-6-7-13-36-20(4)44)42-31(49)25(10-8-14-37-33(34)35)41-29(47)18(2)38-32(50)28(19(3)43)39-21(5)45/h11-12,15-16,18-19,24-25,28,43H,6-10,13-14H2,1-5H3,(H,36,44)(H,38,50)(H,39,45)(H,40,48)(H,41,47)(H,42,49)(H4,34,35,37)/t18-,19-,24-,25-,28-/m0/s1.

What are the key properties of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide?

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide has a molecular weight of 715.81 g/mol, XLogP of -1.24, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide is sourced from PubChem (CID 71455136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).