(2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C28H41N5O4 — CID 78320574

IUPAC(2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-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)N1CC[C@H](NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C28H41N5O4/c1-28(2,3)25(31-26(35)23(17-33(37)19-34)14-20-6-4-5-7-20)27(36)32-13-12-24(18-32)30-16-22-10-8-21(15-29)9-11-22/h8-11,19-20,23-25,30,37H,4-7,12-14,16-18H2,1-3H3,(H,31,35)/t23-,24+,25-/m1/s1
InChIKeyMYGCGDXWIMLNBI-DSNGMDLFSA-N
MW511.67 g/mol
LogP2.82
Rot. Bonds11

About (2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 78320574) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID78320574
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Name(2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-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)N1CC[C@H](NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C28H41N5O4/c1-28(2,3)25(31-26(35)23(17-33(37)19-34)14-20-6-4-5-7-20)27(36)32-13-12-24(18-32)30-16-22-10-8-21(15-29)9-11-22/h8-11,19-20,23-25,30,37H,4-7,12-14,16-18H2,1-3H3,(H,31,35)/t23-,24+,25-/m1/s1
InChIKeyMYGCGDXWIMLNBI-DSNGMDLFSA-N
XLogP2.82
TPSA125.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 52.82
H-Bond Donors ≤ 53
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-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 78320574) is (2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-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-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-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)N1CC[C@H](NCc2ccc(C#N)cc2)C1.
What is the InChIKey of (2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is MYGCGDXWIMLNBI-DSNGMDLFSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-28(2,3)25(31-26(35)23(17-33(37)19-34)14-20-6-4-5-7-20)27(36)32-13-12-24(18-32)30-16-22-10-8-21(15-29)9-11-22/h8-11,19-20,23-25,30,37H,4-7,12-14,16-18H2,1-3H3,(H,31,35)/t23-,24+,25-/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
(2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 511.67 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 78320574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).