N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide

C38H57N15O11S — CID 3643888

About N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide

N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 3643888) has the molecular formula C38H57N15O11S and a molecular weight of 932.03 g/mol. Its IUPAC name is N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide
• PubChem CID: 3643888
• Molecular Formula: C38H57N15O11S
• Molecular Weight: 932.03 g/mol
• Exact Mass: 931.41
• IUPAC Name: N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide
• SMILES: CSCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C38H57N15O11S/c1-20(2)13-25(50-37(60)29-8-6-12-51(29)28-10-9-23(52(61)62)15-30(28)53(63)64)34(57)44-17-31(54)47-27(18-65-4)36(59)49-26(14-22-16-42-19-45-22)35(58)46-21(3)33(56)48-24(32(39)55)7-5-11-43-38(40)41/h9-10,15-16,19-21,24-27,29H,5-8,11-14,17-18H2,1-4H3,(H2,39,55)(H,42,45)(H,44,57)(H,46,58)(H,47,54)(H,48,56)(H,49,59)(H,50,60)(H4,40,41,43)
• InChIKey: RQIDWDWPFOGZMH-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 400.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.03
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide (CID 3643888) is N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide is CSCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide?

The InChIKey is RQIDWDWPFOGZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N15O11S/c1-20(2)13-25(50-37(60)29-8-6-12-51(29)28-10-9-23(52(61)62)15-30(28)53(63)64)34(57)44-17-31(54)47-27(18-65-4)36(59)49-26(14-22-16-42-19-45-22)35(58)46-21(3)33(56)48-24(32(39)55)7-5-11-43-38(40)41/h9-10,15-16,19-21,24-27,29H,5-8,11-14,17-18H2,1-4H3,(H2,39,55)(H,42,45)(H,44,57)(H,46,58)(H,47,54)(H,48,56)(H,49,59)(H,50,60)(H4,40,41,43).

What are the key properties of N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide?

N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 932.03 g/mol, XLogP of -2.05, 26 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3643888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).