N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

C27H45N5O4 — CID 70067679

IUPACN-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCC(C)(C)CCN(C(=O)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C1(C#N)CCNC1
InChIInChI=1S/C27H45N5O4/c1-26(2,3)10-12-32(27(19-28)9-11-29-20-27)25(35)30-24(34)22(17-21-7-5-4-6-8-21)18-23(33)31-13-15-36-16-14-31/h21-22,29H,4-18,20H2,1-3H3,(H,30,34,35)
InChIKeyXBTKHEZQMMTYSG-UHFFFAOYSA-N
MW503.69 g/mol
LogP3.05
Rot. Bonds8

About N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 70067679) has the molecular formula C27H45N5O4 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID70067679
Molecular FormulaC27H45N5O4
Molecular Weight503.69 g/mol
Exact Mass503.35
IUPAC NameN-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCC(C)(C)CCN(C(=O)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C1(C#N)CCNC1
InChIInChI=1S/C27H45N5O4/c1-26(2,3)10-12-32(27(19-28)9-11-29-20-27)25(35)30-24(34)22(17-21-7-5-4-6-8-21)18-23(33)31-13-15-36-16-14-31/h21-22,29H,4-18,20H2,1-3H3,(H,30,34,35)
InChIKeyXBTKHEZQMMTYSG-UHFFFAOYSA-N
XLogP3.05
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (CID 70067679) is N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is CC(C)(C)CCN(C(=O)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C1(C#N)CCNC1.
What is the InChIKey of N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is XBTKHEZQMMTYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O4/c1-26(2,3)10-12-32(27(19-28)9-11-29-20-27)25(35)30-24(34)22(17-21-7-5-4-6-8-21)18-23(33)31-13-15-36-16-14-31/h21-22,29H,4-18,20H2,1-3H3,(H,30,34,35).
What are the key properties of N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 503.69 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 70067679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).