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

C42H55Br2N9O7 — CID 57095116

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N(C(N)=O)c2ccccc2)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C42H55Br2N9O7/c1-42(2,3)60-41(59)47-16-8-7-11-34(38(56)51-23-21-50(22-24-51)29-12-17-46-18-13-29)48-37(55)35(27-28-25-32(43)36(54)33(44)26-28)49-40(58)52-19-14-31(15-20-52)53(39(45)57)30-9-5-4-6-10-30/h4-6,9-10,12-13,17-18,25-26,31,34-35,54H,7-8,11,14-16,19-24,27H2,1-3H3,(H2,45,57)(H,47,59)(H,48,55)(H,49,58)/t34-,35-/m0/s1
InChIKeyNTPYBXUHHNPIBT-PXLJZGITSA-N
MW957.77 g/mol
LogP5.51
Rot. Bonds14

About 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

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 (PubChem CID 57095116) has the molecular formula C42H55Br2N9O7 and a molecular weight of 957.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID57095116
Molecular FormulaC42H55Br2N9O7
Molecular Weight957.77 g/mol
Exact Mass955.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N(C(N)=O)c2ccccc2)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C42H55Br2N9O7/c1-42(2,3)60-41(59)47-16-8-7-11-34(38(56)51-23-21-50(22-24-51)29-12-17-46-18-13-29)48-37(55)35(27-28-25-32(43)36(54)33(44)26-28)49-40(58)52-19-14-31(15-20-52)53(39(45)57)30-9-5-4-6-10-30/h4-6,9-10,12-13,17-18,25-26,31,34-35,54H,7-8,11,14-16,19-24,27H2,1-3H3,(H2,45,57)(H,47,59)(H,48,55)(H,49,58)/t34-,35-/m0/s1
InChIKeyNTPYBXUHHNPIBT-PXLJZGITSA-N
XLogP5.51
TPSA202.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.77
LogP ≤ 55.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
CID 87601589
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-(2,3-dichlorophenyl)piperazine-1-carboxamide
CID 70203295
CID 89258160
CID 89258160
tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate
CID 87601805
(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-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide
CID 54310377
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
tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate
CID 11578833
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)-1-[[(2S)-6-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 70201158

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N(C(N)=O)c2ccccc2)CC1)C(=O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 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?
The InChIKey is NTPYBXUHHNPIBT-PXLJZGITSA-N. The full InChI is InChI=1S/C42H55Br2N9O7/c1-42(2,3)60-41(59)47-16-8-7-11-34(38(56)51-23-21-50(22-24-51)29-12-17-46-18-13-29)48-37(55)35(27-28-25-32(43)36(54)33(44)26-28)49-40(58)52-19-14-31(15-20-52)53(39(45)57)30-9-5-4-6-10-30/h4-6,9-10,12-13,17-18,25-26,31,34-35,54H,7-8,11,14-16,19-24,27H2,1-3H3,(H2,45,57)(H,47,59)(H,48,55)(H,49,58)/t34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 957.77 g/mol, XLogP of 5.51, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57095116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).