tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C26H31N5O5 — CID 131749986

About tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 131749986) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 131749986
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H]1CNc2ccccc2N(Cc2noc3ccccc23)C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H31N5O5/c1-16(30(5)25(34)35-26(2,3)4)23(32)28-19-14-27-18-11-7-8-12-21(18)31(24(19)33)15-20-17-10-6-9-13-22(17)36-29-20/h6-13,16,19,27H,14-15H2,1-5H3,(H,28,32)/t16-,19-/m0/s1
• InChIKey: UELUUFFLGJSCGE-LPHOPBHVSA-N
• XLogP: 3.53
• TPSA: 117.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 131749986) is tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CNc2ccccc2N(Cc2noc3ccccc23)C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is UELUUFFLGJSCGE-LPHOPBHVSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-16(30(5)25(34)35-26(2,3)4)23(32)28-19-14-27-18-11-7-8-12-21(18)31(24(19)33)15-20-17-10-6-9-13-22(17)36-29-20/h6-13,16,19,27H,14-15H2,1-5H3,(H,28,32)/t16-,19-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 493.56 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 131749986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).