tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate

C25H36N4O6 — CID 118076939

IUPACtert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@H]1CN(C(=O)CC2CCOCC2)c2ccccc2NC1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36N4O6/c1-16(28(5)24(33)35-25(2,3)4)22(31)27-19-15-29(21(30)14-17-10-12-34-13-11-17)20-9-7-6-8-18(20)26-23(19)32/h6-9,16-17,19H,10-15H2,1-5H3,(H,26,32)(H,27,31)/t16-,19-/m0/s1
InChIKeyLNCWULSQQWTXJK-LPHOPBHVSA-N
MW488.59 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 118076939) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID118076939
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@H]1CN(C(=O)CC2CCOCC2)c2ccccc2NC1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36N4O6/c1-16(28(5)24(33)35-25(2,3)4)22(31)27-19-15-29(21(30)14-17-10-12-34-13-11-17)20-9-7-6-8-18(20)26-23(19)32/h6-9,16-17,19H,10-15H2,1-5H3,(H,26,32)(H,27,31)/t16-,19-/m0/s1
InChIKeyLNCWULSQQWTXJK-LPHOPBHVSA-N
XLogP2.53
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 118076939) is tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@@H](C(=O)N[C@H]1CN(C(=O)CC2CCOCC2)c2ccccc2NC1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LNCWULSQQWTXJK-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-16(28(5)24(33)35-25(2,3)4)22(31)27-19-15-29(21(30)14-17-10-12-34-13-11-17)20-9-7-6-8-18(20)26-23(19)32/h6-9,16-17,19H,10-15H2,1-5H3,(H,26,32)(H,27,31)/t16-,19-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 488.59 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118076939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).