tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate

C29H35Br2N5O5 — CID 20871649

IUPACtert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)c1cc(Br)c(N)c(Br)c1)C(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C29H35Br2N5O5/c1-29(2,3)41-28(40)34-23(16-24(37)18-14-20(30)25(32)21(31)15-18)26(38)35-11-9-19(10-12-35)36-13-8-17-6-4-5-7-22(17)33-27(36)39/h4-7,14-15,19,23H,8-13,16,32H2,1-3H3,(H,33,39)(H,34,40)/t23-/m1/s1
InChIKeyLRWBIVGVOHYHRW-HSZRJFAPSA-N
MW693.44 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 20871649) has the molecular formula C29H35Br2N5O5 and a molecular weight of 693.44 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
PubChem CID20871649
Molecular FormulaC29H35Br2N5O5
Molecular Weight693.44 g/mol
Exact Mass691.10
IUPAC Nametert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)c1cc(Br)c(N)c(Br)c1)C(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C29H35Br2N5O5/c1-29(2,3)41-28(40)34-23(16-24(37)18-14-20(30)25(32)21(31)15-18)26(38)35-11-9-19(10-12-35)36-13-8-17-6-4-5-7-22(17)33-27(36)39/h4-7,14-15,19,23H,8-13,16,32H2,1-3H3,(H,33,39)(H,34,40)/t23-/m1/s1
InChIKeyLRWBIVGVOHYHRW-HSZRJFAPSA-N
XLogP5.34
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.44
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate (CID 20871649) is tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CC(=O)c1cc(Br)c(N)c(Br)c1)C(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate?
The InChIKey is LRWBIVGVOHYHRW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H35Br2N5O5/c1-29(2,3)41-28(40)34-23(16-24(37)18-14-20(30)25(32)21(31)15-18)26(38)35-11-9-19(10-12-35)36-13-8-17-6-4-5-7-22(17)33-27(36)39/h4-7,14-15,19,23H,8-13,16,32H2,1-3H3,(H,33,39)(H,34,40)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 693.44 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 20871649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).