tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate

C41H58N6O9 — CID 11803355

IUPACtert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1nc(CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H58N6O9/c1-26-31(12-8-10-22-42-35(50)33(46-38(53)55-40(2,3)4)24-27-14-18-29(48)19-15-27)45-37(52)32(44-26)13-9-11-23-43-36(51)34(47-39(54)56-41(5,6)7)25-28-16-20-30(49)21-17-28/h14-21,33-34,48-49H,8-13,22-25H2,1-7H3,(H,42,50)(H,43,51)(H,45,52)(H,46,53)(H,47,54)/t33-,34-/m0/s1
InChIKeyWLHYVMPOQXKYOR-HEVIKAOCSA-N
MW778.95 g/mol
LogP4.64
Rot. Bonds18

About tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 11803355) has the molecular formula C41H58N6O9 and a molecular weight of 778.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate
PubChem CID11803355
Molecular FormulaC41H58N6O9
Molecular Weight778.95 g/mol
Exact Mass778.43
IUPAC Nametert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1nc(CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H58N6O9/c1-26-31(12-8-10-22-42-35(50)33(46-38(53)55-40(2,3)4)24-27-14-18-29(48)19-15-27)45-37(52)32(44-26)13-9-11-23-43-36(51)34(47-39(54)56-41(5,6)7)25-28-16-20-30(49)21-17-28/h14-21,33-34,48-49H,8-13,22-25H2,1-7H3,(H,42,50)(H,43,51)(H,45,52)(H,46,53)(H,47,54)/t33-,34-/m0/s1
InChIKeyWLHYVMPOQXKYOR-HEVIKAOCSA-N
XLogP4.64
TPSA221.07 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 54.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate
CID 10721069
2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
CID 90664526
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 175450551
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14620746
(2S)-2-amino-N-[2-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 10575219
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid
CID 101231812
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 22951759
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CID 69432098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate (CID 11803355) is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate is Cc1nc(CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WLHYVMPOQXKYOR-HEVIKAOCSA-N. The full InChI is InChI=1S/C41H58N6O9/c1-26-31(12-8-10-22-42-35(50)33(46-38(53)55-40(2,3)4)24-27-14-18-29(48)19-15-27)45-37(52)32(44-26)13-9-11-23-43-36(51)34(47-39(54)56-41(5,6)7)25-28-16-20-30(49)21-17-28/h14-21,33-34,48-49H,8-13,22-25H2,1-7H3,(H,42,50)(H,43,51)(H,45,52)(H,46,53)(H,47,54)/t33-,34-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 778.95 g/mol, XLogP of 4.64, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11803355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).