tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate

C50H78N8O15 — CID 89225982

IUPACtert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate
SMILESCc1cc(-c2ccc(O)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)NCC(O)CNC(=O)OC(C)(C)C)c2)ccc1O
InChIInChI=1S/C50H78N8O15/c1-29-23-30(16-18-37(29)60)31-17-19-38(61)32(24-31)25-36(58-46(69)73-50(11,12)13)42(65)57-34(15-14-21-51-43(66)70-47(2,3)4)40(63)54-28-39(62)56-35(20-22-52-44(67)71-48(5,6)7)41(64)53-26-33(59)27-55-45(68)72-49(8,9)10/h16-19,23-24,33-36,59-61H,14-15,20-22,25-28H2,1-13H3,(H,51,66)(H,52,67)(H,53,64)(H,54,63)(H,55,68)(H,56,62)(H,57,65)(H,58,69)/t33?,34-,35-,36-/m0/s1
InChIKeyZNLUKKYWQBDRLV-SLORHJODSA-N
MW1031.21 g/mol
LogP3.82
Rot. Bonds22

About tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate

tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate (PubChem CID 89225982) has the molecular formula C50H78N8O15 and a molecular weight of 1031.21 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate
PubChem CID89225982
Molecular FormulaC50H78N8O15
Molecular Weight1031.21 g/mol
Exact Mass1030.56
IUPAC Nametert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate
SMILESCc1cc(-c2ccc(O)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)NCC(O)CNC(=O)OC(C)(C)C)c2)ccc1O
InChIInChI=1S/C50H78N8O15/c1-29-23-30(16-18-37(29)60)31-17-19-38(61)32(24-31)25-36(58-46(69)73-50(11,12)13)42(65)57-34(15-14-21-51-43(66)70-47(2,3)4)40(63)54-28-39(62)56-35(20-22-52-44(67)71-48(5,6)7)41(64)53-26-33(59)27-55-45(68)72-49(8,9)10/h16-19,23-24,33-36,59-61H,14-15,20-22,25-28H2,1-13H3,(H,51,66)(H,52,67)(H,53,64)(H,54,63)(H,55,68)(H,56,62)(H,57,65)(H,58,69)/t33?,34-,35-,36-/m0/s1
InChIKeyZNLUKKYWQBDRLV-SLORHJODSA-N
XLogP3.82
TPSA330.41 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.21
LogP ≤ 53.82
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate with MolForge

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Related Compounds

2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 89099205
tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate
CID 70990933
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 91271817
tert-butyl N-[1-[2-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)-5-prop-2-enylanilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 72547356
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
CID 58455228
tert-butyl (2R)-2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668957
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
CID 166903673
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate (CID 89225982) is tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate is Cc1cc(-c2ccc(O)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)NCC(O)CNC(=O)OC(C)(C)C)c2)ccc1O.
What is the InChIKey of tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate?
The InChIKey is ZNLUKKYWQBDRLV-SLORHJODSA-N. The full InChI is InChI=1S/C50H78N8O15/c1-29-23-30(16-18-37(29)60)31-17-19-38(61)32(24-31)25-36(58-46(69)73-50(11,12)13)42(65)57-34(15-14-21-51-43(66)70-47(2,3)4)40(63)54-28-39(62)56-35(20-22-52-44(67)71-48(5,6)7)41(64)53-26-33(59)27-55-45(68)72-49(8,9)10/h16-19,23-24,33-36,59-61H,14-15,20-22,25-28H2,1-13H3,(H,51,66)(H,52,67)(H,53,64)(H,54,63)(H,55,68)(H,56,62)(H,57,65)(H,58,69)/t33?,34-,35-,36-/m0/s1.
What are the key properties of tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate?
tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate has a molecular weight of 1031.21 g/mol, XLogP of 3.82, 22 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl]carbamate is sourced from PubChem (CID 89225982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).