(4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide

C41H49N7O4 — CID 91489511

IUPAC(4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide
SMILESCC(=O)C[C@H](N)c1cccnc1.CC(=O)C[C@H](NC(=O)CN1C(=O)[C@@H](CCc2ccc3c(n2)NCCC3)C[C@H]1Cc1ccccc1)c1cccnc1
InChIInChI=1S/C32H37N5O3.C9H12N2O/c1-22(38)17-29(26-10-5-15-33-20-26)36-30(39)21-37-28(18-23-7-3-2-4-8-23)19-25(32(37)40)12-14-27-13-11-24-9-6-16-34-31(24)35-27;1-7(12)5-9(10)8-3-2-4-11-6-8/h2-5,7-8,10-11,13,15,20,25,28-29H,6,9,12,14,16-19,21H2,1H3,(H,34,35)(H,36,39);2-4,6,9H,5,10H2,1H3/t25-,28+,29-;9-/m00/s1
InChIKeyGNCFVXIULWEAFB-ZJWLPGOESA-N
MW703.89 g/mol
LogP5.12
Rot. Bonds14

About (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide

(4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide (PubChem CID 91489511) has the molecular formula C41H49N7O4 and a molecular weight of 703.89 g/mol. Its IUPAC name is (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide.

Molecular Properties

Compound Name(4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide
PubChem CID91489511
Molecular FormulaC41H49N7O4
Molecular Weight703.89 g/mol
Exact Mass703.38
IUPAC Name(4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide
SMILESCC(=O)C[C@H](N)c1cccnc1.CC(=O)C[C@H](NC(=O)CN1C(=O)[C@@H](CCc2ccc3c(n2)NCCC3)C[C@H]1Cc1ccccc1)c1cccnc1
InChIInChI=1S/C32H37N5O3.C9H12N2O/c1-22(38)17-29(26-10-5-15-33-20-26)36-30(39)21-37-28(18-23-7-3-2-4-8-23)19-25(32(37)40)12-14-27-13-11-24-9-6-16-34-31(24)35-27;1-7(12)5-9(10)8-3-2-4-11-6-8/h2-5,7-8,10-11,13,15,20,25,28-29H,6,9,12,14,16-19,21H2,1H3,(H,34,35)(H,36,39);2-4,6,9H,5,10H2,1H3/t25-,28+,29-;9-/m00/s1
InChIKeyGNCFVXIULWEAFB-ZJWLPGOESA-N
XLogP5.12
TPSA160.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide?
The IUPAC name of (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide (CID 91489511) is (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide.
What is the SMILES notation for (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide?
The canonical SMILES for (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide is CC(=O)C[C@H](N)c1cccnc1.CC(=O)C[C@H](NC(=O)CN1C(=O)[C@@H](CCc2ccc3c(n2)NCCC3)C[C@H]1Cc1ccccc1)c1cccnc1.
What is the InChIKey of (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide?
The InChIKey is GNCFVXIULWEAFB-ZJWLPGOESA-N. The full InChI is InChI=1S/C32H37N5O3.C9H12N2O/c1-22(38)17-29(26-10-5-15-33-20-26)36-30(39)21-37-28(18-23-7-3-2-4-8-23)19-25(32(37)40)12-14-27-13-11-24-9-6-16-34-31(24)35-27;1-7(12)5-9(10)8-3-2-4-11-6-8/h2-5,7-8,10-11,13,15,20,25,28-29H,6,9,12,14,16-19,21H2,1H3,(H,34,35)(H,36,39);2-4,6,9H,5,10H2,1H3/t25-,28+,29-;9-/m00/s1.
What are the key properties of (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide?
(4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide has a molecular weight of 703.89 g/mol, XLogP of 5.12, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-pyridin-3-ylbutan-2-one;2-[(3S,5S)-5-benzyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-N-[(1S)-3-oxo-1-pyridin-3-ylbutyl]acetamide is sourced from PubChem (CID 91489511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).