[amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid

C18H23N5O4 — CID 175133817

IUPAC[amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C18H23N5O4/c19-15(22-18(26)27)12-5-3-11(4-6-12)10-21-16(24)14-7-9-23(14)17(25)13-2-1-8-20-13/h3-6,13-14,20H,1-2,7-10H2,(H2,19,22)(H,21,24)(H,26,27)/t13-,14+/m1/s1
InChIKeyVOZYELAWYXGNRM-KGLIPLIRSA-N
MW373.41 g/mol
LogP0.04
Rot. Bonds5

About [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid

[amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid (PubChem CID 175133817) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid
PubChem CID175133817
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name[amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C18H23N5O4/c19-15(22-18(26)27)12-5-3-11(4-6-12)10-21-16(24)14-7-9-23(14)17(25)13-2-1-8-20-13/h3-6,13-14,20H,1-2,7-10H2,(H2,19,22)(H,21,24)(H,26,27)/t13-,14+/m1/s1
InChIKeyVOZYELAWYXGNRM-KGLIPLIRSA-N
XLogP0.04
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
4-[[[(2S)-piperidine-2-carbonyl]amino]methyl]benzoic acid
CID 103869345
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
CID 67810790
(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
CID 53300637
2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]acetic acid
CID 175732650
N-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82132903
N-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82128917
(2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119836228
1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate
CID 134990660
(2S)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 22691434

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid?
The IUPAC name of [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid (CID 175133817) is [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid?
The canonical SMILES for [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid is NC(=NC(=O)O)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]2CCCN2)cc1.
What is the InChIKey of [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid?
The InChIKey is VOZYELAWYXGNRM-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23N5O4/c19-15(22-18(26)27)12-5-3-11(4-6-12)10-21-16(24)14-7-9-23(14)17(25)13-2-1-8-20-13/h3-6,13-14,20H,1-2,7-10H2,(H2,19,22)(H,21,24)(H,26,27)/t13-,14+/m1/s1.
What are the key properties of [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid?
[amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid has a molecular weight of 373.41 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid is sourced from PubChem (CID 175133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).