N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide

C35H41N5O5 — CID 18657990

IUPACN-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide
SMILESCCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc4ccccc43)ccc2o1
InChIInChI=1S/C35H41N5O5/c1-5-36-32(43)25-11-7-8-12-26(25)33-39-28-18-23(14-17-30(28)45-33)21-40-29-13-9-6-10-24(29)15-16-27(34(40)44)38-31(42)19-35(3,4)37-20-22(2)41/h6-14,17-18,22,27,37,41H,5,15-16,19-21H2,1-4H3,(H,36,43)(H,38,42)/t22-,27-/m1/s1
InChIKeyWUAJPDRMWJJOJS-AJTFRIOCSA-N
MW611.74 g/mol
LogP4.35
Rot. Bonds11

About N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide

N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide (PubChem CID 18657990) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide
PubChem CID18657990
Molecular FormulaC35H41N5O5
Molecular Weight611.74 g/mol
Exact Mass611.31
IUPAC NameN-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide
SMILESCCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc4ccccc43)ccc2o1
InChIInChI=1S/C35H41N5O5/c1-5-36-32(43)25-11-7-8-12-26(25)33-39-28-18-23(14-17-30(28)45-33)21-40-29-13-9-6-10-24(29)15-16-27(34(40)44)38-31(42)19-35(3,4)37-20-22(2)41/h6-14,17-18,22,27,37,41H,5,15-16,19-21H2,1-4H3,(H,36,43)(H,38,42)/t22-,27-/m1/s1
InChIKeyWUAJPDRMWJJOJS-AJTFRIOCSA-N
XLogP4.35
TPSA136.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide?
The IUPAC name of N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide (CID 18657990) is N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide.
What is the SMILES notation for N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide?
The canonical SMILES for N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide is CCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc4ccccc43)ccc2o1.
What is the InChIKey of N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide?
The InChIKey is WUAJPDRMWJJOJS-AJTFRIOCSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-5-36-32(43)25-11-7-8-12-26(25)33-39-28-18-23(14-17-30(28)45-33)21-40-29-13-9-6-10-24(29)15-16-27(34(40)44)38-31(42)19-35(3,4)37-20-22(2)41/h6-14,17-18,22,27,37,41H,5,15-16,19-21H2,1-4H3,(H,36,43)(H,38,42)/t22-,27-/m1/s1.
What are the key properties of N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide?
N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide has a molecular weight of 611.74 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzamide is sourced from PubChem (CID 18657990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).