N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C29H34Br2ClN5O3 — CID 10122788

IUPACN-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESNC(=O)CNC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C29H34Br2ClN5O3/c30-21-12-20-2-1-19-13-22(32)14-23(31)26(19)27(28(20)34-15-21)18-5-9-36(10-6-18)25(39)11-17-3-7-37(8-4-17)29(40)35-16-24(33)38/h12-15,17-18,27H,1-11,16H2,(H2,33,38)(H,35,40)/t27-/m1/s1
InChIKeyXEOVKXSFYIXXCT-HHHXNRCGSA-N
MW695.88 g/mol
LogP5.03
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 10122788) has the molecular formula C29H34Br2ClN5O3 and a molecular weight of 695.88 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID10122788
Molecular FormulaC29H34Br2ClN5O3
Molecular Weight695.88 g/mol
Exact Mass693.07
IUPAC NameN-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESNC(=O)CNC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C29H34Br2ClN5O3/c30-21-12-20-2-1-19-13-22(32)14-23(31)26(19)27(28(20)34-15-21)18-5-9-36(10-6-18)25(39)11-17-3-7-37(8-4-17)29(40)35-16-24(33)38/h12-15,17-18,27H,1-11,16H2,(H2,33,38)(H,35,40)/t27-/m1/s1
InChIKeyXEOVKXSFYIXXCT-HHHXNRCGSA-N
XLogP5.03
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.88
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 10122788) is N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is NC(=O)CNC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is XEOVKXSFYIXXCT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34Br2ClN5O3/c30-21-12-20-2-1-19-13-22(32)14-23(31)26(19)27(28(20)34-15-21)18-5-9-36(10-6-18)25(39)11-17-3-7-37(8-4-17)29(40)35-16-24(33)38/h12-15,17-18,27H,1-11,16H2,(H2,33,38)(H,35,40)/t27-/m1/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 695.88 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 10122788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).