(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid

C17H28N6O7 — CID 75204231

IUPAC(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
SMILESNCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](CCCN=C(N)N)C(=O)O)C1
InChIInChI=1S/C17H28N6O7/c18-7-12(24)22-10(3-4-14(26)27)15(28)9-6-13(25)23(8-9)11(16(29)30)2-1-5-21-17(19)20/h9-11H,1-8,18H2,(H,22,24)(H,26,27)(H,29,30)(H4,19,20,21)/t9-,10-,11-/m0/s1
InChIKeyDUXUCKQAWLKQGV-DCAQKATOSA-N
MW428.45 g/mol
LogP-2.78
Rot. Bonds13

About (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid (PubChem CID 75204231) has the molecular formula C17H28N6O7 and a molecular weight of 428.45 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
PubChem CID75204231
Molecular FormulaC17H28N6O7
Molecular Weight428.45 g/mol
Exact Mass428.20
IUPAC Name(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
SMILESNCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](CCCN=C(N)N)C(=O)O)C1
InChIInChI=1S/C17H28N6O7/c18-7-12(24)22-10(3-4-14(26)27)15(28)9-6-13(25)23(8-9)11(16(29)30)2-1-5-21-17(19)20/h9-11H,1-8,18H2,(H,22,24)(H,26,27)(H,29,30)(H4,19,20,21)/t9-,10-,11-/m0/s1
InChIKeyDUXUCKQAWLKQGV-DCAQKATOSA-N
XLogP-2.78
TPSA231.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

Analyze (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75204232
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-(diaminomethylideneamino)pentanoic acid
CID 168695905
5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707813
5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168692755
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18485166
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18486757
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 168506806
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18486769
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18485264
5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168683729
4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18490738
(2S)-6-amino-2-[(3R)-3-[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]-2,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 75204116

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid (CID 75204231) is (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid is NCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](CCCN=C(N)N)C(=O)O)C1.
What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
The InChIKey is DUXUCKQAWLKQGV-DCAQKATOSA-N. The full InChI is InChI=1S/C17H28N6O7/c18-7-12(24)22-10(3-4-14(26)27)15(28)9-6-13(25)23(8-9)11(16(29)30)2-1-5-21-17(19)20/h9-11H,1-8,18H2,(H,22,24)(H,26,27)(H,29,30)(H4,19,20,21)/t9-,10-,11-/m0/s1.
What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid has a molecular weight of 428.45 g/mol, XLogP of -2.78, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 75204231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).