N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide

C34H48Br2N8O5 — CID 57161734

IUPACN-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide
SMILESCNC(=O)CNC1CCN(C(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@@H](CCCCN)C(=O)N2CCC(c3ccncc3)CC2)CC1
InChIInChI=1S/C34H48Br2N8O5/c1-38-30(45)21-40-25-9-16-44(17-10-25)34(49)42-29(20-22-18-26(35)31(46)27(36)19-22)32(47)41-28(4-2-3-11-37)33(48)43-14-7-24(8-15-43)23-5-12-39-13-6-23/h5-6,12-13,18-19,24-25,28-29,40,46H,2-4,7-11,14-17,20-21,37H2,1H3,(H,38,45)(H,41,47)(H,42,49)/t28-,29-/m0/s1
InChIKeyCUGPMGAUNALJJO-VMPREFPWSA-N
MW808.62 g/mol
LogP2.75
Rot. Bonds14

About N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide

N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide (PubChem CID 57161734) has the molecular formula C34H48Br2N8O5 and a molecular weight of 808.62 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide
PubChem CID57161734
Molecular FormulaC34H48Br2N8O5
Molecular Weight808.62 g/mol
Exact Mass806.21
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide
SMILESCNC(=O)CNC1CCN(C(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@@H](CCCCN)C(=O)N2CCC(c3ccncc3)CC2)CC1
InChIInChI=1S/C34H48Br2N8O5/c1-38-30(45)21-40-25-9-16-44(17-10-25)34(49)42-29(20-22-18-26(35)31(46)27(36)19-22)32(47)41-28(4-2-3-11-37)33(48)43-14-7-24(8-15-43)23-5-12-39-13-6-23/h5-6,12-13,18-19,24-25,28-29,40,46H,2-4,7-11,14-17,20-21,37H2,1H3,(H,38,45)(H,41,47)(H,42,49)/t28-,29-/m0/s1
InChIKeyCUGPMGAUNALJJO-VMPREFPWSA-N
XLogP2.75
TPSA182.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.62
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide (CID 57161734) is N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide is CNC(=O)CNC1CCN(C(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@@H](CCCCN)C(=O)N2CCC(c3ccncc3)CC2)CC1.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide?
The InChIKey is CUGPMGAUNALJJO-VMPREFPWSA-N. The full InChI is InChI=1S/C34H48Br2N8O5/c1-38-30(45)21-40-25-9-16-44(17-10-25)34(49)42-29(20-22-18-26(35)31(46)27(36)19-22)32(47)41-28(4-2-3-11-37)33(48)43-14-7-24(8-15-43)23-5-12-39-13-6-23/h5-6,12-13,18-19,24-25,28-29,40,46H,2-4,7-11,14-17,20-21,37H2,1H3,(H,38,45)(H,41,47)(H,42,49)/t28-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide?
N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide has a molecular weight of 808.62 g/mol, XLogP of 2.75, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[2-(methylamino)-2-oxoethyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 57161734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).