(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

C31H48N4O5 — CID 74220829

IUPAC(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
SMILESCOc1ccc2c(c1)CN(C1CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC1)CC2
InChIInChI=1S/C31H48N4O5/c1-31(2,3)28(32-29(37)25(20-35(39)21-36)17-22-7-5-6-8-22)30(38)33-15-12-26(13-16-33)34-14-11-23-9-10-27(40-4)18-24(23)19-34/h9-10,18,21-22,25-26,28,39H,5-8,11-17,19-20H2,1-4H3,(H,32,37)/t25-,28-/m1/s1
InChIKeyKLKQYSXQUBNUQX-LEAFIULHSA-N
MW556.75 g/mol
LogP3.62
Rot. Bonds10

About (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (PubChem CID 74220829) has the molecular formula C31H48N4O5 and a molecular weight of 556.75 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
PubChem CID74220829
Molecular FormulaC31H48N4O5
Molecular Weight556.75 g/mol
Exact Mass556.36
IUPAC Name(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
SMILESCOc1ccc2c(c1)CN(C1CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC1)CC2
InChIInChI=1S/C31H48N4O5/c1-31(2,3)28(32-29(37)25(20-35(39)21-36)17-22-7-5-6-8-22)30(38)33-15-12-26(13-16-33)34-14-11-23-9-10-27(40-4)18-24(23)19-34/h9-10,18,21-22,25-26,28,39H,5-8,11-17,19-20H2,1-4H3,(H,32,37)/t25-,28-/m1/s1
InChIKeyKLKQYSXQUBNUQX-LEAFIULHSA-N
XLogP3.62
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 53.62
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)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (CID 74220829) is (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is COc1ccc2c(c1)CN(C1CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC1)CC2.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
The InChIKey is KLKQYSXQUBNUQX-LEAFIULHSA-N. The full InChI is InChI=1S/C31H48N4O5/c1-31(2,3)28(32-29(37)25(20-35(39)21-36)17-22-7-5-6-8-22)30(38)33-15-12-26(13-16-33)34-14-11-23-9-10-27(40-4)18-24(23)19-34/h9-10,18,21-22,25-26,28,39H,5-8,11-17,19-20H2,1-4H3,(H,32,37)/t25-,28-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide has a molecular weight of 556.75 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-1-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 74220829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).