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

C19H29ClN6O3 — CID 174046535

IUPAC2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide
SMILESC/N=C(/C(=O)NC(CC(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(Cl)=C(C)N
InChIInChI=1S/C19H29ClN6O3/c1-10(2)7-14(26-19(29)16(23-4)15(20)11(3)22)18(28)25-13(9-21)8-12-5-6-24-17(12)27/h10,12-14H,5-8,22H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/b15-11?,23-16+/t12-,13-,14?/m0/s1
InChIKeySHGKOXZKSJEDFV-JPEAMZSPSA-N
MW424.93 g/mol
LogP0.55
Rot. Bonds9

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

2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide (PubChem CID 174046535) has the molecular formula C19H29ClN6O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide.

Molecular Properties

Compound Name2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide
PubChem CID174046535
Molecular FormulaC19H29ClN6O3
Molecular Weight424.93 g/mol
Exact Mass424.20
IUPAC Name2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide
SMILESC/N=C(/C(=O)NC(CC(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(Cl)=C(C)N
InChIInChI=1S/C19H29ClN6O3/c1-10(2)7-14(26-19(29)16(23-4)15(20)11(3)22)18(28)25-13(9-21)8-12-5-6-24-17(12)27/h10,12-14H,5-8,22H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/b15-11?,23-16+/t12-,13-,14?/m0/s1
InChIKeySHGKOXZKSJEDFV-JPEAMZSPSA-N
XLogP0.55
TPSA149.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
(2S)-2-[(4-amino-3-chloro-2-methyliminopent-3-enyl)-hydroxyamino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpentanamide
CID 174046534
(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 163558365
N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]pentanamide
CID 171530282
6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163283339
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156948
(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
N'-[1-[[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide
CID 175537584
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
CID 175871114
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-propoxy-1H-indole-2-carboxamide
CID 162396238
pyridin-2-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167213521
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide?
The IUPAC name of 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) is 2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide.
What is the SMILES notation for 2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide?
The canonical SMILES for 2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide is C/N=C(/C(=O)NC(CC(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(Cl)=C(C)N.
What is the InChIKey of 2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide?
The InChIKey is SHGKOXZKSJEDFV-JPEAMZSPSA-N. The full InChI is InChI=1S/C19H29ClN6O3/c1-10(2)7-14(26-19(29)16(23-4)15(20)11(3)22)18(28)25-13(9-21)8-12-5-6-24-17(12)27/h10,12-14H,5-8,22H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/b15-11?,23-16+/t12-,13-,14?/m0/s1.
What are the key properties of 2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide?
2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide has a molecular weight of 424.93 g/mol, XLogP of 0.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide is sourced from PubChem (CID 174046535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).