(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride

C18H27Cl2N7O4 — CID 45263714

IUPAC(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc(Cl)c2)C1)N[N+](=O)[O-]
InChIInChI=1S/C18H26ClN7O4.ClH/c19-12-5-4-6-13(9-12)24-17(28)15-10-14(11-22-15)23-16(27)7-2-1-3-8-21-18(20)25-26(29)30;/h4-6,9,14-15,22H,1-3,7-8,10-11H2,(H,23,27)(H,24,28)(H3,20,21,25);1H/t14-,15-;/m0./s1
InChIKeyFVLBPZVBIVOBHQ-YYLIZZNMSA-N
MW476.37 g/mol
LogP1.20
Rot. Bonds10

About (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45263714) has the molecular formula C18H27Cl2N7O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45263714
Molecular FormulaC18H27Cl2N7O4
Molecular Weight476.37 g/mol
Exact Mass475.15
IUPAC Name(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc(Cl)c2)C1)N[N+](=O)[O-]
InChIInChI=1S/C18H26ClN7O4.ClH/c19-12-5-4-6-13(9-12)24-17(28)15-10-14(11-22-15)23-16(27)7-2-1-3-8-21-18(20)25-26(29)30;/h4-6,9,14-15,22H,1-3,7-8,10-11H2,(H,23,27)(H,24,28)(H3,20,21,25);1H/t14-,15-;/m0./s1
InChIKeyFVLBPZVBIVOBHQ-YYLIZZNMSA-N
XLogP1.20
TPSA163.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45263899
4-[(2-aminoacetyl)amino]-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 21341689
4-[(2-aminoacetyl)amino]-N-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 22458586
4-hydroxy-N-(3-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119670749
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70176445
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
4-[[amino-(3-phenoxyanilino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111599045
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447317
(2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70176467
N-(3-chlorophenyl)pyrrolidine-3-carboxamide
CID 63006640

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride (CID 45263714) is (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.N/C(=N\CCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc(Cl)c2)C1)N[N+](=O)[O-].
What is the InChIKey of (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is FVLBPZVBIVOBHQ-YYLIZZNMSA-N. The full InChI is InChI=1S/C18H26ClN7O4.ClH/c19-12-5-4-6-13(9-12)24-17(28)15-10-14(11-22-15)23-16(27)7-2-1-3-8-21-18(20)25-26(29)30;/h4-6,9,14-15,22H,1-3,7-8,10-11H2,(H,23,27)(H,24,28)(H3,20,21,25);1H/t14-,15-;/m0./s1.
What are the key properties of (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 476.37 g/mol, XLogP of 1.20, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45263714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).