2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide

C31H37N5O3 — CID 10506325

IUPAC2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
SMILESCCNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H37N5O3/c1-4-33-30(39)34-19-24-10-5-7-11-25(24)22-15-13-21(14-16-22)20-36-27-12-8-6-9-23(27)17-18-26(28(36)37)35-29(38)31(2,3)32/h5-16,26H,4,17-20,32H2,1-3H3,(H,35,38)(H2,33,34,39)/t26-/m1/s1
InChIKeyPEMDCAKPTROBPS-AREMUKBSSA-N
MW527.67 g/mol
LogP3.87
Rot. Bonds8

About 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide

2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide (PubChem CID 10506325) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
PubChem CID10506325
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
SMILESCCNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H37N5O3/c1-4-33-30(39)34-19-24-10-5-7-11-25(24)22-15-13-21(14-16-22)20-36-27-12-8-6-9-23(27)17-18-26(28(36)37)35-29(38)31(2,3)32/h5-16,26H,4,17-20,32H2,1-3H3,(H,35,38)(H2,33,34,39)/t26-/m1/s1
InChIKeyPEMDCAKPTROBPS-AREMUKBSSA-N
XLogP3.87
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide (CID 10506325) is 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide is CCNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1.
What is the InChIKey of 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
The InChIKey is PEMDCAKPTROBPS-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-4-33-30(39)34-19-24-10-5-7-11-25(24)22-15-13-21(14-16-22)20-36-27-12-8-6-9-23(27)17-18-26(28(36)37)35-29(38)31(2,3)32/h5-16,26H,4,17-20,32H2,1-3H3,(H,35,38)(H2,33,34,39)/t26-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide has a molecular weight of 527.67 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 10506325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).