5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C52H79N13O13 — CID 53463780

About 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 53463780) has the molecular formula C52H79N13O13 and a molecular weight of 1094.28 g/mol. Its IUPAC name is 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 53463780
• Molecular Formula: C52H79N13O13
• Molecular Weight: 1094.28 g/mol
• Exact Mass: 1093.59
• IUPAC Name: 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C52H79N13O13/c1-5-31(4)43(63-47(71)41-17-12-26-64(41)49(73)35(54)15-9-10-24-53)48(72)60-38(22-23-42(66)67)46(70)62-40(29-32-13-7-6-8-14-32)51(75)78-50(74)39(27-30(2)3)61-45(69)37(16-11-25-58-52(56)57)59-44(68)36(55)28-33-18-20-34(21-19-33)65(76)77/h6-8,13-14,18-21,30-31,35-41,43H,5,9-12,15-17,22-29,53-55H2,1-4H3,(H,59,68)(H,60,72)(H,61,69)(H,62,70)(H,63,71)(H,66,67)(H4,56,57,58)
• InChIKey: LCHZFQHFQBCEDU-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 432.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.28
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 53463780) is 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is LCHZFQHFQBCEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H79N13O13/c1-5-31(4)43(63-47(71)41-17-12-26-64(41)49(73)35(54)15-9-10-24-53)48(72)60-38(22-23-42(66)67)46(70)62-40(29-32-13-7-6-8-14-32)51(75)78-50(74)39(27-30(2)3)61-45(69)37(16-11-25-58-52(56)57)59-44(68)36(55)28-33-18-20-34(21-19-33)65(76)77/h6-8,13-14,18-21,30-31,35-41,43H,5,9-12,15-17,22-29,53-55H2,1-4H3,(H,59,68)(H,60,72)(H,61,69)(H,62,70)(H,63,71)(H,66,67)(H4,56,57,58).

What are the key properties of 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1094.28 g/mol, XLogP of -0.34, 33 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-[[2-[[2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 53463780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).