tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate

About tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate (PubChem CID 11801240) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate
PubChem CID	11801240
Molecular Formula	C31H35N5O4S
Molecular Weight	573.72 g/mol
Exact Mass	573.24
IUPAC Name	tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate
SMILES	CN1C(=O)[C@H](NC(=O)Nc2cccc(CSCCNC(=O)OC(C)(C)C)c2)N=C(c2ccccc2)c2ccccc21
InChI	InChI=1S/C31H35N5O4S/c1-31(2,3)40-30(39)32-17-18-41-20-21-11-10-14-23(19-21)33-29(38)35-27-28(37)36(4)25-16-9-8-15-24(25)26(34-27)22-12-6-5-7-13-22/h5-16,19,27H,17-18,20H2,1-4H3,(H,32,39)(H2,33,35,38)/t27-/m0/s1
InChIKey	AOOVZSJADGGELG-MHZLTWQESA-N
XLogP	5.41
TPSA	112.13 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate (CID 11801240) is tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate is CN1C(=O)[C@H](NC(=O)Nc2cccc(CSCCNC(=O)OC(C)(C)C)c2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate?

The InChIKey is AOOVZSJADGGELG-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-31(2,3)40-30(39)32-17-18-41-20-21-11-10-14-23(19-21)33-29(38)35-27-28(37)36(4)25-16-9-8-15-24(25)26(34-27)22-12-6-5-7-13-22/h5-16,19,27H,17-18,20H2,1-4H3,(H,32,39)(H2,33,35,38)/t27-/m0/s1.

What are the key properties of tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate?

tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate has a molecular weight of 573.72 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 11801240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).