(2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid

C12H21N7O4 — CID 175044198

IUPAC(2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NC(CC[C@H](N)C(=O)O)n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C12H21N7O4/c13-7(10(20)21)1-2-9(18-12(15)16)19-4-6(17-5-19)3-8(14)11(22)23/h4-5,7-9H,1-3,13-14H2,(H,20,21)(H,22,23)(H4,15,16,18)/t7-,8-,9?/m0/s1
InChIKeyCPAJBIRDQJVMBC-JVIMKECRSA-N
MW327.35 g/mol
LogP-2.20
Rot. Bonds9

About (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 175044198) has the molecular formula C12H21N7O4 and a molecular weight of 327.35 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID175044198
Molecular FormulaC12H21N7O4
Molecular Weight327.35 g/mol
Exact Mass327.17
IUPAC Name(2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NC(CC[C@H](N)C(=O)O)n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C12H21N7O4/c13-7(10(20)21)1-2-9(18-12(15)16)19-4-6(17-5-19)3-8(14)11(22)23/h4-5,7-9H,1-3,13-14H2,(H,20,21)(H,22,23)(H4,15,16,18)/t7-,8-,9?/m0/s1
InChIKeyCPAJBIRDQJVMBC-JVIMKECRSA-N
XLogP-2.20
TPSA208.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.35
LogP ≤ 5-2.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid (CID 175044198) is (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NC(CC[C@H](N)C(=O)O)n1cnc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is CPAJBIRDQJVMBC-JVIMKECRSA-N. The full InChI is InChI=1S/C12H21N7O4/c13-7(10(20)21)1-2-9(18-12(15)16)19-4-6(17-5-19)3-8(14)11(22)23/h4-5,7-9H,1-3,13-14H2,(H,20,21)(H,22,23)(H4,15,16,18)/t7-,8-,9?/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 327.35 g/mol, XLogP of -2.20, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 175044198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).