(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide

C29H44N4O4 — CID 74220830

IUPAC(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCc1ccc2c(c1)CN(C1CCN(C(=O)[C@@H](NC(=O)C(CC3CCCC3)CN(O)C=O)C(C)(C)C)C1)C2
InChIInChI=1S/C29H44N4O4/c1-20-9-10-22-15-32(16-23(22)13-20)25-11-12-31(18-25)28(36)26(29(2,3)4)30-27(35)24(17-33(37)19-34)14-21-7-5-6-8-21/h9-10,13,19,21,24-26,37H,5-8,11-12,14-18H2,1-4H3,(H,30,35)/t24?,25?,26-/m1/s1
InChIKeyKXASWTMDDHCGNB-NRUKRLKBSA-N
MW512.70 g/mol
LogP3.49
Rot. Bonds9

About (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 74220830) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID74220830
Molecular FormulaC29H44N4O4
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCc1ccc2c(c1)CN(C1CCN(C(=O)[C@@H](NC(=O)C(CC3CCCC3)CN(O)C=O)C(C)(C)C)C1)C2
InChIInChI=1S/C29H44N4O4/c1-20-9-10-22-15-32(16-23(22)13-20)25-11-12-31(18-25)28(36)26(29(2,3)4)30-27(35)24(17-33(37)19-34)14-21-7-5-6-8-21/h9-10,13,19,21,24-26,37H,5-8,11-12,14-18H2,1-4H3,(H,30,35)/t24?,25?,26-/m1/s1
InChIKeyKXASWTMDDHCGNB-NRUKRLKBSA-N
XLogP3.49
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide (CID 74220830) is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide is Cc1ccc2c(c1)CN(C1CCN(C(=O)[C@@H](NC(=O)C(CC3CCCC3)CN(O)C=O)C(C)(C)C)C1)C2.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is KXASWTMDDHCGNB-NRUKRLKBSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-20-9-10-22-15-32(16-23(22)13-20)25-11-12-31(18-25)28(36)26(29(2,3)4)30-27(35)24(17-33(37)19-34)14-21-7-5-6-8-21/h9-10,13,19,21,24-26,37H,5-8,11-12,14-18H2,1-4H3,(H,30,35)/t24?,25?,26-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 512.70 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[3-(5-methyl-1,3-dihydroisoindol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 74220830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).