(2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide

C19H31ClN6O3 — CID 174046534

IUPAC(2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide
SMILESC/N=C(/CN(O)[C@@H](CC(C)C)C(=O)NC(C#N)CC1CCNC1=O)C(Cl)=C(C)N
InChIInChI=1S/C19H31ClN6O3/c1-11(2)7-16(26(29)10-15(23-4)17(20)12(3)22)19(28)25-14(9-21)8-13-5-6-24-18(13)27/h11,13-14,16,29H,5-8,10,22H2,1-4H3,(H,24,27)(H,25,28)/b17-12?,23-15-/t13?,14?,16-/m0/s1
InChIKeyVADGGSNSFKGQOK-ZWPSOKDASA-N
MW426.95 g/mol
LogP1.13
Rot. Bonds10

About (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide

(2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide (PubChem CID 174046534) has the molecular formula C19H31ClN6O3 and a molecular weight of 426.95 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide
PubChem CID174046534
Molecular FormulaC19H31ClN6O3
Molecular Weight426.95 g/mol
Exact Mass426.21
IUPAC Name(2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide
SMILESC/N=C(/CN(O)[C@@H](CC(C)C)C(=O)NC(C#N)CC1CCNC1=O)C(Cl)=C(C)N
InChIInChI=1S/C19H31ClN6O3/c1-11(2)7-16(26(29)10-15(23-4)17(20)12(3)22)19(28)25-14(9-21)8-13-5-6-24-18(13)27/h11,13-14,16,29H,5-8,10,22H2,1-4H3,(H,24,27)(H,25,28)/b17-12?,23-15-/t13?,14?,16-/m0/s1
InChIKeyVADGGSNSFKGQOK-ZWPSOKDASA-N
XLogP1.13
TPSA143.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide
CID 174046535
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3,3-dimethyl-2-(methylamino)butanamide
CID 166975891
(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 163558365
(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide
CID 159188016
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-formamidoacetamide
CID 167482163
acetaldehyde;N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-ethylcyclopentyl)propanamide;ethane
CID 162681991
N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]pentanamide
CID 171530282
(E,2R)-6-(4-chloro-2-fluorophenyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(2-methylpropyl)-4-oxohex-5-enamide
CID 157157263
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 166494866
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
CID 175871114

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide (CID 174046534) is (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide is C/N=C(/CN(O)[C@@H](CC(C)C)C(=O)NC(C#N)CC1CCNC1=O)C(Cl)=C(C)N.
What is the InChIKey of (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide?
The InChIKey is VADGGSNSFKGQOK-ZWPSOKDASA-N. The full InChI is InChI=1S/C19H31ClN6O3/c1-11(2)7-16(26(29)10-15(23-4)17(20)12(3)22)19(28)25-14(9-21)8-13-5-6-24-18(13)27/h11,13-14,16,29H,5-8,10,22H2,1-4H3,(H,24,27)(H,25,28)/b17-12?,23-15-/t13?,14?,16-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide?
(2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide has a molecular weight of 426.95 g/mol, XLogP of 1.13, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide is sourced from PubChem (CID 174046534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).