4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid

C35H49N9O8 — CID 150488033

About 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 150488033) has the molecular formula C35H49N9O8 and a molecular weight of 723.83 g/mol. Its IUPAC name is 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 150488033
• Molecular Formula: C35H49N9O8
• Molecular Weight: 723.83 g/mol
• Exact Mass: 723.37
• IUPAC Name: 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C35H49N9O8/c1-21(2)17-26(43-34(52)27-10-6-16-44(27)30(47)20-39-28(45)13-14-31(48)49)32(50)40-19-29(46)42-25(9-5-15-38-35(36)37)33(51)41-24-12-11-22-7-3-4-8-23(22)18-24/h3-4,7-8,11-12,18,21,25-27H,5-6,9-10,13-17,19-20H2,1-2H3,(H,39,45)(H,40,50)(H,41,51)(H,42,46)(H,43,52)(H,48,49)(H4,36,37,38)/t25-,26-,27-/m0/s1
• InChIKey: HVEYSLMCXCTVBS-QKDODKLFSA-N
• XLogP: -0.06
• TPSA: 267.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.83
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 150488033) is 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is HVEYSLMCXCTVBS-QKDODKLFSA-N. The full InChI is InChI=1S/C35H49N9O8/c1-21(2)17-26(43-34(52)27-10-6-16-44(27)30(47)20-39-28(45)13-14-31(48)49)32(50)40-19-29(46)42-25(9-5-15-38-35(36)37)33(51)41-24-12-11-22-7-3-4-8-23(22)18-24/h3-4,7-8,11-12,18,21,25-27H,5-6,9-10,13-17,19-20H2,1-2H3,(H,39,45)(H,40,50)(H,41,51)(H,42,46)(H,43,52)(H,48,49)(H4,36,37,38)/t25-,26-,27-/m0/s1.

What are the key properties of 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?

4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 723.83 g/mol, XLogP of -0.06, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 150488033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).