4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C42H70N12O18 — CID 18413584

About 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 18413584) has the molecular formula C42H70N12O18 and a molecular weight of 1031.09 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18413584
• Molecular Formula: C42H70N12O18
• Molecular Weight: 1031.09 g/mol
• Exact Mass: 1030.49
• IUPAC Name: 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C42H70N12O18/c1-19(2)17-27(53-34(64)21(5)43)40(70)48-22(7-6-16-46-42(44)45)36(66)50-25(10-14-31(60)61)38(68)52-26(11-15-32(62)63)39(69)51-24(9-13-30(58)59)37(67)49-23(8-12-29(56)57)35(65)47-18-28(55)54-33(20(3)4)41(71)72/h19-27,33H,6-18,43H2,1-5H3,(H,47,65)(H,48,70)(H,49,67)(H,50,66)(H,51,69)(H,52,68)(H,53,64)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,71,72)(H4,44,45,46)
• InChIKey: IEHPMSYEYJJNSC-UHFFFAOYSA-N
• XLogP: -4.86
• TPSA: 509.72 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.09
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	16
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 18413584) is 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is IEHPMSYEYJJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N12O18/c1-19(2)17-27(53-34(64)21(5)43)40(70)48-22(7-6-16-46-42(44)45)36(66)50-25(10-14-31(60)61)38(68)52-26(11-15-32(62)63)39(69)51-24(9-13-30(58)59)37(67)49-23(8-12-29(56)57)35(65)47-18-28(55)54-33(20(3)4)41(71)72/h19-27,33H,6-18,43H2,1-5H3,(H,47,65)(H,48,70)(H,49,67)(H,50,66)(H,51,69)(H,52,68)(H,53,64)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,71,72)(H4,44,45,46).

What are the key properties of 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1031.09 g/mol, XLogP of -4.86, 36 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18413584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).