4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C41H65N11O14 — CID 19370087

About 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 19370087) has the molecular formula C41H65N11O14 and a molecular weight of 936.03 g/mol. Its IUPAC name is 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 19370087
• Molecular Formula: C41H65N11O14
• Molecular Weight: 936.03 g/mol
• Exact Mass: 935.47
• IUPAC Name: 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C41H65N11O14/c1-23(2)21-30(52-41(65)66-22-24-9-4-3-5-10-24)38(62)50-26(13-16-31(43)53)35(59)49-27(14-17-32(54)55)36(60)47-25(11-6-7-19-42)34(58)48-28(15-18-33(56)57)37(61)51-29(39(63)64)12-8-20-46-40(44)45/h3-5,9-10,23,25-30H,6-8,11-22,42H2,1-2H3,(H2,43,53)(H,47,60)(H,48,58)(H,49,59)(H,50,62)(H,51,61)(H,52,65)(H,54,55)(H,56,57)(H,63,64)(H4,44,45,46)
• InChIKey: IUOGIYWYPBHWEW-UHFFFAOYSA-N
• XLogP: -1.99
• TPSA: 429.24 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.03
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 19370087) is 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is IUOGIYWYPBHWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65N11O14/c1-23(2)21-30(52-41(65)66-22-24-9-4-3-5-10-24)38(62)50-26(13-16-31(43)53)35(59)49-27(14-17-32(54)55)36(60)47-25(11-6-7-19-42)34(58)48-28(15-18-33(56)57)37(61)51-29(39(63)64)12-8-20-46-40(44)45/h3-5,9-10,23,25-30H,6-8,11-22,42H2,1-2H3,(H2,43,53)(H,47,60)(H,48,58)(H,49,59)(H,50,62)(H,51,61)(H,52,65)(H,54,55)(H,56,57)(H,63,64)(H4,44,45,46).

What are the key properties of 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 936.03 g/mol, XLogP of -1.99, 33 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19370087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).