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

C30H29N5O5 — CID 118077234

IUPAC(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O
InChIInChI=1S/C30H29N5O5/c1-18(31-3)28(37)32-24-17-34(29(38)21-14-12-20(13-15-21)19(2)36)25-9-5-6-10-26(25)35(30(24)39)16-23-22-8-4-7-11-27(22)40-33-23/h4-15,18,24,31H,16-17H2,1-3H3,(H,32,37)/t18-,24-/m0/s1
InChIKeyCWPDYSFTIMRFCO-UUOWRZLLSA-N
MW539.59 g/mol
LogP3.32
Rot. Bonds7

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

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077234) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118077234
Molecular FormulaC30H29N5O5
Molecular Weight539.59 g/mol
Exact Mass539.22
IUPAC Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O
InChIInChI=1S/C30H29N5O5/c1-18(31-3)28(37)32-24-17-34(29(38)21-14-12-20(13-15-21)19(2)36)25-9-5-6-10-26(25)35(30(24)39)16-23-22-8-4-7-11-27(22)40-33-23/h4-15,18,24,31H,16-17H2,1-3H3,(H,32,37)/t18-,24-/m0/s1
InChIKeyCWPDYSFTIMRFCO-UUOWRZLLSA-N
XLogP3.32
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077234) is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is CWPDYSFTIMRFCO-UUOWRZLLSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-18(31-3)28(37)32-24-17-34(29(38)21-14-12-20(13-15-21)19(2)36)25-9-5-6-10-26(25)35(30(24)39)16-23-22-8-4-7-11-27(22)40-33-23/h4-15,18,24,31H,16-17H2,1-3H3,(H,32,37)/t18-,24-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 539.59 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).