N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide

C22H26N4O4 — CID 167668751

IUPACN-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChIInChI=1S/C22H26N4O4/c1-3-7-18(28)24-14(2)21(29)25-19-16-9-5-4-8-15(16)17-10-6-11-23-20(17)26(12-13-27)22(19)30/h4-6,8-11,14,19,27H,3,7,12-13H2,1-2H3,(H,24,28)(H,25,29)/t14-,19-/m0/s1
InChIKeyTUCVAXGUCJNKBE-LIRRHRJNSA-N
MW410.47 g/mol
LogP1.55
Rot. Bonds7

About N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide

N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 167668751) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
PubChem CID167668751
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChIInChI=1S/C22H26N4O4/c1-3-7-18(28)24-14(2)21(29)25-19-16-9-5-4-8-15(16)17-10-6-11-23-20(17)26(12-13-27)22(19)30/h4-6,8-11,14,19,27H,3,7,12-13H2,1-2H3,(H,24,28)(H,25,29)/t14-,19-/m0/s1
InChIKeyTUCVAXGUCJNKBE-LIRRHRJNSA-N
XLogP1.55
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide (CID 167668751) is N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide is CCCC(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21.
What is the InChIKey of N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is TUCVAXGUCJNKBE-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-7-18(28)24-14(2)21(29)25-19-16-9-5-4-8-15(16)17-10-6-11-23-20(17)26(12-13-27)22(19)30/h4-6,8-11,14,19,27H,3,7,12-13H2,1-2H3,(H,24,28)(H,25,29)/t14-,19-/m0/s1.
What are the key properties of N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide?
N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 410.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 167668751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).