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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide

C37H49Br2N7O4 — CID 20871669

IUPACN-[(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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide
SMILESNc1c(Br)cc(C(=O)C[C@@H](NC(=O)CN2CCC(CN3CCCCC3)CC2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br
InChIInChI=1S/C37H49Br2N7O4/c38-29-20-27(21-30(39)35(29)40)33(47)22-32(41-34(48)24-44-15-8-25(9-16-44)23-43-13-4-1-5-14-43)36(49)45-17-11-28(12-18-45)46-19-10-26-6-2-3-7-31(26)42-37(46)50/h2-3,6-7,20-21,25,28,32H,1,4-5,8-19,22-24,40H2,(H,41,48)(H,42,50)/t32-/m1/s1
InChIKeyXENISCODWNGKQI-JGCGQSQUSA-N
MW815.65 g/mol
LogP5.13
Rot. Bonds10

About 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide

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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide (PubChem CID 20871669) has the molecular formula C37H49Br2N7O4 and a molecular weight of 815.65 g/mol. Its IUPAC name is 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide
PubChem CID20871669
Molecular FormulaC37H49Br2N7O4
Molecular Weight815.65 g/mol
Exact Mass813.22
IUPAC NameN-[(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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide
SMILESNc1c(Br)cc(C(=O)C[C@@H](NC(=O)CN2CCC(CN3CCCCC3)CC2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br
InChIInChI=1S/C37H49Br2N7O4/c38-29-20-27(21-30(39)35(29)40)33(47)22-32(41-34(48)24-44-15-8-25(9-16-44)23-43-13-4-1-5-14-43)36(49)45-17-11-28(12-18-45)46-19-10-26-6-2-3-7-31(26)42-37(46)50/h2-3,6-7,20-21,25,28,32H,1,4-5,8-19,22-24,40H2,(H,41,48)(H,42,50)/t32-/m1/s1
InChIKeyXENISCODWNGKQI-JGCGQSQUSA-N
XLogP5.13
TPSA131.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.65
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide?
The IUPAC name of 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide (CID 20871669) is 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide?
The canonical SMILES for 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide is Nc1c(Br)cc(C(=O)C[C@@H](NC(=O)CN2CCC(CN3CCCCC3)CC2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br.
What is the InChIKey of 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide?
The InChIKey is XENISCODWNGKQI-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H49Br2N7O4/c38-29-20-27(21-30(39)35(29)40)33(47)22-32(41-34(48)24-44-15-8-25(9-16-44)23-43-13-4-1-5-14-43)36(49)45-17-11-28(12-18-45)46-19-10-26-6-2-3-7-31(26)42-37(46)50/h2-3,6-7,20-21,25,28,32H,1,4-5,8-19,22-24,40H2,(H,41,48)(H,42,50)/t32-/m1/s1.
What are the key properties of 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide?
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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide has a molecular weight of 815.65 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 20871669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).