(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide

C25H35N7O5S — CID 18658380

About (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 18658380) has the molecular formula C25H35N7O5S and a molecular weight of 545.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 18658380
• Molecular Formula: C25H35N7O5S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.24
• IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CCCN=C(N)N)cccc12
• InChI: InChI=1S/C25H35N7O5S/c1-31(2)20-10-3-9-19-18(20)8-4-12-22(19)38(36,37)29-15-23(34)32-14-6-11-21(32)24(35)30-17(16-33)7-5-13-28-25(26)27/h3-4,8-10,12,16-17,21,29H,5-7,11,13-15H2,1-2H3,(H,30,35)(H4,26,27,28)/t17-,21-/m0/s1
• InChIKey: RNPZAARZHFUBFA-UWJYYQICSA-N
• XLogP: -0.09
• TPSA: 180.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide (CID 18658380) is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide is CN(C)c1cccc2c(S(=O)(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CCCN=C(N)N)cccc12.

What is the InChIKey of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is RNPZAARZHFUBFA-UWJYYQICSA-N. The full InChI is InChI=1S/C25H35N7O5S/c1-31(2)20-10-3-9-19-18(20)8-4-12-22(19)38(36,37)29-15-23(34)32-14-6-11-21(32)24(35)30-17(16-33)7-5-13-28-25(26)27/h3-4,8-10,12,16-17,21,29H,5-7,11,13-15H2,1-2H3,(H,30,35)(H4,26,27,28)/t17-,21-/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 545.67 g/mol, XLogP of -0.09, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 18658380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).