(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

C32H32N4O3 — CID 118076972

IUPAC(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C32H32N4O3/c1-22(33-2)31(38)34-27-21-35(30(37)19-23-11-4-3-5-12-23)28-17-8-9-18-29(28)36(32(27)39)20-25-15-10-14-24-13-6-7-16-26(24)25/h3-18,22,27,33H,19-21H2,1-2H3,(H,34,38)/t22-,27-/m0/s1
InChIKeyBVWILJUJLQSYCT-CUNXSJBXSA-N
MW520.63 g/mol
LogP4.05
Rot. Bonds7

About (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 118076972) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
PubChem CID118076972
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C32H32N4O3/c1-22(33-2)31(38)34-27-21-35(30(37)19-23-11-4-3-5-12-23)28-17-8-9-18-29(28)36(32(27)39)20-25-15-10-14-24-13-6-7-16-26(24)25/h3-18,22,27,33H,19-21H2,1-2H3,(H,34,38)/t22-,27-/m0/s1
InChIKeyBVWILJUJLQSYCT-CUNXSJBXSA-N
XLogP4.05
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 118076972) is (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The InChIKey is BVWILJUJLQSYCT-CUNXSJBXSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-22(33-2)31(38)34-27-21-35(30(37)19-23-11-4-3-5-12-23)28-17-8-9-18-29(28)36(32(27)39)20-25-15-10-14-24-13-6-7-16-26(24)25/h3-18,22,27,33H,19-21H2,1-2H3,(H,34,38)/t22-,27-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 520.63 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 118076972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).