[4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate

C51H62N6O12 — CID 134444187

IUPAC[4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
SMILESCNc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(NC)cc4)c(C(=O)N4C=C(C)C[C@H]4CO)cc3OC)c(OC)cc2C(=O)N2C=C(C)C[C@H]2CO)cc1
InChIInChI=1S/C51H62N6O12/c1-32-20-38(28-58)56(26-32)48(60)40-22-44(64-5)46(24-42(40)54-50(62)68-30-34-10-14-36(52-3)15-11-34)66-18-8-7-9-19-67-47-25-43(55-51(63)69-31-35-12-16-37(53-4)17-13-35)41(23-45(47)65-6)49(61)57-27-33(2)21-39(57)29-59/h10-17,22-27,38-39,52-53,58-59H,7-9,18-21,28-31H2,1-6H3,(H,54,62)(H,55,63)/t38-,39-/m0/s1
InChIKeyPCLBRCLMKDSAGP-YDAXCOIMSA-N
MW951.09 g/mol
LogP8.13
Rot. Bonds22

About [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate

[4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate (PubChem CID 134444187) has the molecular formula C51H62N6O12 and a molecular weight of 951.09 g/mol. Its IUPAC name is [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Name[4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
PubChem CID134444187
Molecular FormulaC51H62N6O12
Molecular Weight951.09 g/mol
Exact Mass950.44
IUPAC Name[4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
SMILESCNc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(NC)cc4)c(C(=O)N4C=C(C)C[C@H]4CO)cc3OC)c(OC)cc2C(=O)N2C=C(C)C[C@H]2CO)cc1
InChIInChI=1S/C51H62N6O12/c1-32-20-38(28-58)56(26-32)48(60)40-22-44(64-5)46(24-42(40)54-50(62)68-30-34-10-14-36(52-3)15-11-34)66-18-8-7-9-19-67-47-25-43(55-51(63)69-31-35-12-16-37(53-4)17-13-35)41(23-45(47)65-6)49(61)57-27-33(2)21-39(57)29-59/h10-17,22-27,38-39,52-53,58-59H,7-9,18-21,28-31H2,1-6H3,(H,54,62)(H,55,63)/t38-,39-/m0/s1
InChIKeyPCLBRCLMKDSAGP-YDAXCOIMSA-N
XLogP8.13
TPSA218.72 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500951.09
LogP ≤ 58.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate with MolForge

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Related Compounds

[4-[(3R)-3-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-2-oxobutyl]phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[4-[(3R)-3-[[(2R)-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-2-methylphenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 147614746
prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate
CID 140735973
prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
CID 159703395
[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate
CID 166072967
[(2R)-1-[4-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(phenylmethoxycarbonylamino)phenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 175911670
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methoxyphenyl]carbamate
CID 153483120
2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 58757587
[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[3-[5-carbamoyloxy-4-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 175214723
[5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid
CID 135184665
[5-[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid
CID 135184664
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(6-methyl-3-pyridinyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
CID 166498211

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate?
The IUPAC name of [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate (CID 134444187) is [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate.
What is the SMILES notation for [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate?
The canonical SMILES for [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate is CNc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(NC)cc4)c(C(=O)N4C=C(C)C[C@H]4CO)cc3OC)c(OC)cc2C(=O)N2C=C(C)C[C@H]2CO)cc1.
What is the InChIKey of [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate?
The InChIKey is PCLBRCLMKDSAGP-YDAXCOIMSA-N. The full InChI is InChI=1S/C51H62N6O12/c1-32-20-38(28-58)56(26-32)48(60)40-22-44(64-5)46(24-42(40)54-50(62)68-30-34-10-14-36(52-3)15-11-34)66-18-8-7-9-19-67-47-25-43(55-51(63)69-31-35-12-16-37(53-4)17-13-35)41(23-45(47)65-6)49(61)57-27-33(2)21-39(57)29-59/h10-17,22-27,38-39,52-53,58-59H,7-9,18-21,28-31H2,1-6H3,(H,54,62)(H,55,63)/t38-,39-/m0/s1.
What are the key properties of [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate?
[4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate has a molecular weight of 951.09 g/mol, XLogP of 8.13, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 134444187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).