(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide

C34H43Cl2N7O5 — CID 86587639

IUPAC(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide
SMILESCOc1cccc(CCNC(=O)N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C34H43Cl2N7O5/c1-48-26-6-4-5-23(19-26)8-14-39-34(47)41-30(22-24-20-27(35)31(44)28(36)21-24)32(45)40-29(7-2-3-11-37)33(46)43-17-15-42(16-18-43)25-9-12-38-13-10-25/h4-6,9-10,12-13,19-21,29-30,44H,2-3,7-8,11,14-18,22,37H2,1H3,(H,40,45)(H2,39,41,47)/t29-,30+/m0/s1
InChIKeyHCECEXMFOFCOQK-XZWHSSHBSA-N
MW700.67 g/mol
LogP3.52
Rot. Bonds15

About (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide

(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide (PubChem CID 86587639) has the molecular formula C34H43Cl2N7O5 and a molecular weight of 700.67 g/mol. Its IUPAC name is (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide
PubChem CID86587639
Molecular FormulaC34H43Cl2N7O5
Molecular Weight700.67 g/mol
Exact Mass699.27
IUPAC Name(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide
SMILESCOc1cccc(CCNC(=O)N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C34H43Cl2N7O5/c1-48-26-6-4-5-23(19-26)8-14-39-34(47)41-30(22-24-20-27(35)31(44)28(36)21-24)32(45)40-29(7-2-3-11-37)33(46)43-17-15-42(16-18-43)25-9-12-38-13-10-25/h4-6,9-10,12-13,19-21,29-30,44H,2-3,7-8,11,14-18,22,37H2,1H3,(H,40,45)(H2,39,41,47)/t29-,30+/m0/s1
InChIKeyHCECEXMFOFCOQK-XZWHSSHBSA-N
XLogP3.52
TPSA162.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.67
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-(3-hydroxyphenyl)ethylcarbamoylamino]propanamide
CID 57115672
(2S)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide
CID 57072937
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2,3-dichlorophenyl)piperazine-1-carboxamide
CID 70203295
benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
CID 57027322
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1H-indol-3-yl)butanamide
CID 68854198
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 11657943
tert-butyl N-[(5S)-5-[[(2S)-2-[[4-(N-carbamoylanilino)piperidine-1-carbonyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
CID 57095116
N-[(2R)-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-(methylcarbamoylamino)piperidine-1-carboxamide
CID 54310377
4-(4-tert-butylphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109445
4-(2-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109446
N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 38574785
(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide
CID 87592251

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide?
The IUPAC name of (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide (CID 86587639) is (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide is COc1cccc(CCNC(=O)N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide?
The InChIKey is HCECEXMFOFCOQK-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H43Cl2N7O5/c1-48-26-6-4-5-23(19-26)8-14-39-34(47)41-30(22-24-20-27(35)31(44)28(36)21-24)32(45)40-29(7-2-3-11-37)33(46)43-17-15-42(16-18-43)25-9-12-38-13-10-25/h4-6,9-10,12-13,19-21,29-30,44H,2-3,7-8,11,14-18,22,37H2,1H3,(H,40,45)(H2,39,41,47)/t29-,30+/m0/s1.
What are the key properties of (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide?
(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide has a molecular weight of 700.67 g/mol, XLogP of 3.52, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dichloro-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide is sourced from PubChem (CID 86587639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).