(2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C33H39N5O4 — CID 90082671

IUPAC(2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C
InChIInChI=1S/C33H39N5O4/c1-20(34-3)31(39)36-30-21(2)38(32(40)23-14-16-42-17-15-23)29-11-7-6-10-28(29)37(33(30)41)19-26-24-8-4-5-9-27(24)35-18-25(26)22-12-13-22/h4-11,18,20-23,30,34H,12-17,19H2,1-3H3,(H,36,39)/t20-,21-,30-/m0/s1
InChIKeyZNDNWBUCIFOOFB-LPBFERMMSA-N
MW569.71 g/mol
LogP3.90
Rot. Bonds7

About (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90082671) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID90082671
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC Name(2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C
InChIInChI=1S/C33H39N5O4/c1-20(34-3)31(39)36-30-21(2)38(32(40)23-14-16-42-17-15-23)29-11-7-6-10-28(29)37(33(30)41)19-26-24-8-4-5-9-27(24)35-18-25(26)22-12-13-22/h4-11,18,20-23,30,34H,12-17,19H2,1-3H3,(H,36,39)/t20-,21-,30-/m0/s1
InChIKeyZNDNWBUCIFOOFB-LPBFERMMSA-N
XLogP3.90
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 90082671) is (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is ZNDNWBUCIFOOFB-LPBFERMMSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-20(34-3)31(39)36-30-21(2)38(32(40)23-14-16-42-17-15-23)29-11-7-6-10-28(29)37(33(30)41)19-26-24-8-4-5-9-27(24)35-18-25(26)22-12-13-22/h4-11,18,20-23,30,34H,12-17,19H2,1-3H3,(H,36,39)/t20-,21-,30-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 569.71 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90082671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).