(2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide

C23H28N4O3 — CID 174416398

IUPAC(2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
SMILESCCOCC(=O)N[C@@H](C)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C23H28N4O3/c1-4-30-15-21(28)24-16(2)23(29)26-20-14-27(3)19-13-9-8-12-18(19)22(25-20)17-10-6-5-7-11-17/h5-13,16,20H,4,14-15H2,1-3H3,(H,24,28)(H,26,29)/t16-,20+/m0/s1
InChIKeySTMDXQAOQKNRIW-OXJNMPFZSA-N
MW408.50 g/mol
LogP1.96
Rot. Bonds7

About (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide

(2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 174416398) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
PubChem CID174416398
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
SMILESCCOCC(=O)N[C@@H](C)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C23H28N4O3/c1-4-30-15-21(28)24-16(2)23(29)26-20-14-27(3)19-13-9-8-12-18(19)22(25-20)17-10-6-5-7-11-17/h5-13,16,20H,4,14-15H2,1-3H3,(H,24,28)(H,26,29)/t16-,20+/m0/s1
InChIKeySTMDXQAOQKNRIW-OXJNMPFZSA-N
XLogP1.96
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide (CID 174416398) is (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide is CCOCC(=O)N[C@@H](C)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is STMDXQAOQKNRIW-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-30-15-21(28)24-16(2)23(29)26-20-14-27(3)19-13-9-8-12-18(19)22(25-20)17-10-6-5-7-11-17/h5-13,16,20H,4,14-15H2,1-3H3,(H,24,28)(H,26,29)/t16-,20+/m0/s1.
What are the key properties of (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 408.50 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethoxyacetyl)amino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 174416398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).