N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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

C30H36Br2ClN5O4 — CID 59908854

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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)[C@H](CO)NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C30H36Br2ClN5O4/c31-21-12-20-2-1-19-13-22(33)14-23(32)26(19)27(28(20)35-15-21)18-5-9-37(10-6-18)25(40)11-17-3-7-38(8-4-17)30(42)36-24(16-39)29(34)41/h12-15,17-18,24,27,39H,1-11,16H2,(H2,34,41)(H,36,42)/t24-,27+/m0/s1
InChIKeyWGMWNQOACMCOAK-RPLLCQBOSA-N
MW725.91 g/mol
LogP4.39
Rot. Bonds6

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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 59908854) has the molecular formula C30H36Br2ClN5O4 and a molecular weight of 725.91 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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 CID59908854
Molecular FormulaC30H36Br2ClN5O4
Molecular Weight725.91 g/mol
Exact Mass723.08
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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)[C@H](CO)NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C30H36Br2ClN5O4/c31-21-12-20-2-1-19-13-22(33)14-23(32)26(19)27(28(20)35-15-21)18-5-9-37(10-6-18)25(40)11-17-3-7-38(8-4-17)30(42)36-24(16-39)29(34)41/h12-15,17-18,24,27,39H,1-11,16H2,(H2,34,41)(H,36,42)/t24-,27+/m0/s1
InChIKeyWGMWNQOACMCOAK-RPLLCQBOSA-N
XLogP4.39
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.91
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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 59908854) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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)[C@H](CO)NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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 WGMWNQOACMCOAK-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H36Br2ClN5O4/c31-21-12-20-2-1-19-13-22(33)14-23(32)26(19)27(28(20)35-15-21)18-5-9-37(10-6-18)25(40)11-17-3-7-38(8-4-17)30(42)36-24(16-39)29(34)41/h12-15,17-18,24,27,39H,1-11,16H2,(H2,34,41)(H,36,42)/t24-,27+/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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 725.91 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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 59908854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).