(2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C31H45N5O4 — CID 74221349

IUPAC(2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(N2CCc3cc(C#N)ccc3C2)CC1
InChIInChI=1S/C31H45N5O4/c1-31(2,3)28(33-29(38)26(20-36(40)21-37)16-22-6-4-5-7-22)30(39)34-14-11-27(12-15-34)35-13-10-24-17-23(18-32)8-9-25(24)19-35/h8-9,17,21-22,26-28,40H,4-7,10-16,19-20H2,1-3H3,(H,33,38)/t26-,28-/m1/s1
InChIKeyNCNVGPLCWFMCPW-IXCJQBJRSA-N
MW551.73 g/mol
LogP3.48
Rot. Bonds9

About (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 74221349) has the molecular formula C31H45N5O4 and a molecular weight of 551.73 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID74221349
Molecular FormulaC31H45N5O4
Molecular Weight551.73 g/mol
Exact Mass551.35
IUPAC Name(2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(N2CCc3cc(C#N)ccc3C2)CC1
InChIInChI=1S/C31H45N5O4/c1-31(2,3)28(33-29(38)26(20-36(40)21-37)16-22-6-4-5-7-22)30(39)34-14-11-27(12-15-34)35-13-10-24-17-23(18-32)8-9-25(24)19-35/h8-9,17,21-22,26-28,40H,4-7,10-16,19-20H2,1-3H3,(H,33,38)/t26-,28-/m1/s1
InChIKeyNCNVGPLCWFMCPW-IXCJQBJRSA-N
XLogP3.48
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 74221349) is (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(N2CCc3cc(C#N)ccc3C2)CC1.
What is the InChIKey of (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is NCNVGPLCWFMCPW-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H45N5O4/c1-31(2,3)28(33-29(38)26(20-36(40)21-37)16-22-6-4-5-7-22)30(39)34-14-11-27(12-15-34)35-13-10-24-17-23(18-32)8-9-25(24)19-35/h8-9,17,21-22,26-28,40H,4-7,10-16,19-20H2,1-3H3,(H,33,38)/t26-,28-/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
(2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 551.73 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[4-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 74221349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).