(2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid

C27H35N5O4 — CID 146208962

IUPAC(2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid
SMILESCC(=O)N1CCN(CC[C@H](NC(=O)c2ccccc2)C(=O)O)C[C@@H]1CCc1ccc2c(n1)NCCC2
InChIInChI=1S/C27H35N5O4/c1-19(33)32-17-16-31(15-13-24(27(35)36)30-26(34)21-6-3-2-4-7-21)18-23(32)12-11-22-10-9-20-8-5-14-28-25(20)29-22/h2-4,6-7,9-10,23-24H,5,8,11-18H2,1H3,(H,28,29)(H,30,34)(H,35,36)/t23-,24-/m0/s1
InChIKeyNXRPXDZGQOEFAW-ZEQRLZLVSA-N
MW493.61 g/mol
LogP2.18
Rot. Bonds9

About (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid

(2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid (PubChem CID 146208962) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid
PubChem CID146208962
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name(2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid
SMILESCC(=O)N1CCN(CC[C@H](NC(=O)c2ccccc2)C(=O)O)C[C@@H]1CCc1ccc2c(n1)NCCC2
InChIInChI=1S/C27H35N5O4/c1-19(33)32-17-16-31(15-13-24(27(35)36)30-26(34)21-6-3-2-4-7-21)18-23(32)12-11-22-10-9-20-8-5-14-28-25(20)29-22/h2-4,6-7,9-10,23-24H,5,8,11-18H2,1H3,(H,28,29)(H,30,34)(H,35,36)/t23-,24-/m0/s1
InChIKeyNXRPXDZGQOEFAW-ZEQRLZLVSA-N
XLogP2.18
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid?
The IUPAC name of (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid (CID 146208962) is (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid.
What is the SMILES notation for (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid?
The canonical SMILES for (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid is CC(=O)N1CCN(CC[C@H](NC(=O)c2ccccc2)C(=O)O)C[C@@H]1CCc1ccc2c(n1)NCCC2.
What is the InChIKey of (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid?
The InChIKey is NXRPXDZGQOEFAW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-19(33)32-17-16-31(15-13-24(27(35)36)30-26(34)21-6-3-2-4-7-21)18-23(32)12-11-22-10-9-20-8-5-14-28-25(20)29-22/h2-4,6-7,9-10,23-24H,5,8,11-18H2,1H3,(H,28,29)(H,30,34)(H,35,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid?
(2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid has a molecular weight of 493.61 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3S)-4-acetyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperazin-1-yl]-2-benzamidobutanoic acid is sourced from PubChem (CID 146208962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).