methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate

C51H83N7O22 — CID 177276088

IUPACmethyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate
SMILESCOC(=O)CCOCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CNC(=O)C(O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C51H83N7O22/c1-32(2)46(57-42(65)9-5-4-6-18-58-43(66)14-15-44(58)67)49(71)56-41(8-7-17-53-51(52)73)48(70)55-34-12-10-33(11-13-34)47(69)50(72)54-20-35(59)21-76-24-37(61)25-78-28-39(63)29-80-31-40(64)30-79-27-38(62)26-77-23-36(60)22-75-19-16-45(68)74-3/h10-15,32,35-41,46-47,59-64,69H,4-9,16-31H2,1-3H3,(H,54,72)(H,55,70)(H,56,71)(H,57,65)(H3,52,53,73)/t35?,36?,37?,38?,39?,40?,41-,46-,47?/m0/s1
InChIKeySVBIXNZTHMOGFU-ARJVSIGESA-N
MW1146.25 g/mol
LogP-3.84
Rot. Bonds45

About methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate

methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate (PubChem CID 177276088) has the molecular formula C51H83N7O22 and a molecular weight of 1146.25 g/mol. Its IUPAC name is methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate
PubChem CID177276088
Molecular FormulaC51H83N7O22
Molecular Weight1146.25 g/mol
Exact Mass1145.56
IUPAC Namemethyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate
SMILESCOC(=O)CCOCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CNC(=O)C(O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C51H83N7O22/c1-32(2)46(57-42(65)9-5-4-6-18-58-43(66)14-15-44(58)67)49(71)56-41(8-7-17-53-51(52)73)48(70)55-34-12-10-33(11-13-34)47(69)50(72)54-20-35(59)21-76-24-37(61)25-78-28-39(63)29-80-31-40(64)30-79-27-38(62)26-77-23-36(60)22-75-19-16-45(68)74-3/h10-15,32,35-41,46-47,59-64,69H,4-9,16-31H2,1-3H3,(H,54,72)(H,55,70)(H,56,71)(H,57,65)(H3,52,53,73)/t35?,36?,37?,38?,39?,40?,41-,46-,47?/m0/s1
InChIKeySVBIXNZTHMOGFU-ARJVSIGESA-N
XLogP-3.84
TPSA432.19 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.25
LogP ≤ 5-3.84
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate with MolForge

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Related Compounds

N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl 3,3-dimethylbutanoate
CID 170210246
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166671241
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 171745070
(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 167089277
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-(4-ethylphenyl)pentanamide
CID 146507149
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate
CID 170216135

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate?
The IUPAC name of methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate (CID 177276088) is methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate.
What is the SMILES notation for methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate?
The canonical SMILES for methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate is COC(=O)CCOCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CNC(=O)C(O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.
What is the InChIKey of methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate?
The InChIKey is SVBIXNZTHMOGFU-ARJVSIGESA-N. The full InChI is InChI=1S/C51H83N7O22/c1-32(2)46(57-42(65)9-5-4-6-18-58-43(66)14-15-44(58)67)49(71)56-41(8-7-17-53-51(52)73)48(70)55-34-12-10-33(11-13-34)47(69)50(72)54-20-35(59)21-76-24-37(61)25-78-28-39(63)29-80-31-40(64)30-79-27-38(62)26-77-23-36(60)22-75-19-16-45(68)74-3/h10-15,32,35-41,46-47,59-64,69H,4-9,16-31H2,1-3H3,(H,54,72)(H,55,70)(H,56,71)(H,57,65)(H3,52,53,73)/t35?,36?,37?,38?,39?,40?,41-,46-,47?/m0/s1.
What are the key properties of methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate?
methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate has a molecular weight of 1146.25 g/mol, XLogP of -3.84, 45 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-[3-[3-[3-[3-[[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-hydroxyacetyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]propanoate is sourced from PubChem (CID 177276088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).