(2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C33H42ClN7O5S — CID 11456681

About (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11456681) has the molecular formula C33H42ClN7O5S and a molecular weight of 684.26 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 11456681
• Molecular Formula: C33H42ClN7O5S
• Molecular Weight: 684.26 g/mol
• Exact Mass: 683.27
• IUPAC Name: (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl)cccc12
• InChI: InChI=1S/C33H42ClN7O5S/c1-40(2)27-15-6-13-24-23(27)12-7-17-30(24)47(45,46)39-26(20-22-10-4-3-5-11-22)32(44)41-19-9-16-28(41)31(43)38-25(29(42)21-34)14-8-18-37-33(35)36/h3-7,10-13,15,17,25-26,28,39H,8-9,14,16,18-21H2,1-2H3,(H,38,43)(H4,35,36,37)/t25-,26+,28-/m0/s1
• InChIKey: VXFJDHMMMCNBPP-REUBFRLUSA-N
• XLogP: 2.13
• TPSA: 180.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.26
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11456681) is (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN(C)c1cccc2c(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl)cccc12.

What is the InChIKey of (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VXFJDHMMMCNBPP-REUBFRLUSA-N. The full InChI is InChI=1S/C33H42ClN7O5S/c1-40(2)27-15-6-13-24-23(27)12-7-17-30(24)47(45,46)39-26(20-22-10-4-3-5-11-22)32(44)41-19-9-16-28(41)31(43)38-25(29(42)21-34)14-8-18-37-33(35)36/h3-7,10-13,15,17,25-26,28,39H,8-9,14,16,18-21H2,1-2H3,(H,38,43)(H4,35,36,37)/t25-,26+,28-/m0/s1.

What are the key properties of (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 684.26 g/mol, XLogP of 2.13, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11456681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).