(2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide

C20H29ClN7O3+ — CID 91340310

IUPAC(2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESCC(C)[C@H](O)C(NCc1cc(Cl)ccc1-n1cnnn1)C(=O)[N+]1(C(N)=O)CCC[C@H]1C
InChIInChI=1S/C20H28ClN7O3/c1-12(2)18(29)17(19(30)28(20(22)31)8-4-5-13(28)3)23-10-14-9-15(21)6-7-16(14)27-11-24-25-26-27/h6-7,9,11-13,17-18,23,29H,4-5,8,10H2,1-3H3,(H-,22,31)/p+1/t13-,17?,18+,28?/m1/s1
InChIKeyCBUZGWSVJBOCNW-ZGDBNSBSSA-O
MW450.95 g/mol
LogP1.40
Rot. Bonds7

About (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91340310) has the molecular formula C20H29ClN7O3+ and a molecular weight of 450.95 g/mol. Its IUPAC name is (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID91340310
Molecular FormulaC20H29ClN7O3+
Molecular Weight450.95 g/mol
Exact Mass450.20
IUPAC Name(2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESCC(C)[C@H](O)C(NCc1cc(Cl)ccc1-n1cnnn1)C(=O)[N+]1(C(N)=O)CCC[C@H]1C
InChIInChI=1S/C20H28ClN7O3/c1-12(2)18(29)17(19(30)28(20(22)31)8-4-5-13(28)3)23-10-14-9-15(21)6-7-16(14)27-11-24-25-26-27/h6-7,9,11-13,17-18,23,29H,4-5,8,10H2,1-3H3,(H-,22,31)/p+1/t13-,17?,18+,28?/m1/s1
InChIKeyCBUZGWSVJBOCNW-ZGDBNSBSSA-O
XLogP1.40
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide
CID 90881973
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112
1-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 153287122
(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
CID 157144853
(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 70288858
(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017518
(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153286727
(2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide
CID 91104040
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride
CID 66755297
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]-4,4-dimethylpentanamide
CID 58760153
2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride
CID 68952689
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide
CID 140545245

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91340310) is (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide is CC(C)[C@H](O)C(NCc1cc(Cl)ccc1-n1cnnn1)C(=O)[N+]1(C(N)=O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is CBUZGWSVJBOCNW-ZGDBNSBSSA-O. The full InChI is InChI=1S/C20H28ClN7O3/c1-12(2)18(29)17(19(30)28(20(22)31)8-4-5-13(28)3)23-10-14-9-15(21)6-7-16(14)27-11-24-25-26-27/h6-7,9,11-13,17-18,23,29H,4-5,8,10H2,1-3H3,(H-,22,31)/p+1/t13-,17?,18+,28?/m1/s1.
What are the key properties of (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 450.95 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91340310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).