2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

C35H41N5O6 — CID 18657992

IUPAC2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc4ccccc43)ccc2o1
InChIInChI=1S/C35H41N5O6/c1-4-36-32(44)25-10-6-7-11-26(25)33-39-28-17-22(13-16-30(28)46-33)20-40-29-12-8-5-9-23(29)14-15-27(34(40)45)38-31(43)18-35(2,3)37-19-24(42)21-41/h5-13,16-17,24,27,37,41-42H,4,14-15,18-21H2,1-3H3,(H,36,44)(H,38,43)/t24-,27+/m0/s1
InChIKeyYGIDIKPFSYYHIK-RPLLCQBOSA-N
MW627.74 g/mol
LogP3.32
Rot. Bonds12

About 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (PubChem CID 18657992) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
PubChem CID18657992
Molecular FormulaC35H41N5O6
Molecular Weight627.74 g/mol
Exact Mass627.31
IUPAC Name2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc4ccccc43)ccc2o1
InChIInChI=1S/C35H41N5O6/c1-4-36-32(44)25-10-6-7-11-26(25)33-39-28-17-22(13-16-30(28)46-33)20-40-29-12-8-5-9-23(29)14-15-27(34(40)45)38-31(43)18-35(2,3)37-19-24(42)21-41/h5-13,16-17,24,27,37,41-42H,4,14-15,18-21H2,1-3H3,(H,36,44)(H,38,43)/t24-,27+/m0/s1
InChIKeyYGIDIKPFSYYHIK-RPLLCQBOSA-N
XLogP3.32
TPSA157.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide with MolForge

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Related Compounds

CID 463295
CID 463295
CID 463296
CID 463296
CID 24892831
CID 24892831
CID 11520220
CID 11520220
CID 44452912
CID 44452912
CID 44563627
CID 44563627
CID 44563628
CID 44563628
CID 44563634
CID 44563634
CID 129137940
CID 129137940
CID 129137991
CID 129137991
CID 493289
CID 493289
CID 2721112
CID 2721112

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
The IUPAC name of 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (CID 18657992) is 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.
What is the SMILES notation for 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
The canonical SMILES for 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc4ccccc43)ccc2o1.
What is the InChIKey of 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
The InChIKey is YGIDIKPFSYYHIK-RPLLCQBOSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-4-36-32(44)25-10-6-7-11-26(25)33-39-28-17-22(13-16-30(28)46-33)20-40-29-12-8-5-9-23(29)14-15-27(34(40)45)38-31(43)18-35(2,3)37-19-24(42)21-41/h5-13,16-17,24,27,37,41-42H,4,14-15,18-21H2,1-3H3,(H,36,44)(H,38,43)/t24-,27+/m0/s1.
What are the key properties of 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide has a molecular weight of 627.74 g/mol, XLogP of 3.32, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is sourced from PubChem (CID 18657992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).