benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate

C56H60F6N8O10 — CID 88971602

IUPACbenzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate
SMILESO=C(CCCCNC(=O)OCc1ccccc1)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=O)OCc4ccccc4)c3OC3CCCC3)ncn2)c1OC1CCCC1
InChIInChI=1S/C56H60F6N8O10/c57-55(58,59)37-27-41(67-47(71)23-11-13-25-63-53(75)77-32-35-15-3-1-4-16-35)49(79-39-19-7-8-20-39)43(29-37)69-51(73)45-31-46(66-34-65-45)52(74)70-44-30-38(56(60,61)62)28-42(50(44)80-40-21-9-10-22-40)68-48(72)24-12-14-26-64-54(76)78-33-36-17-5-2-6-18-36/h1-6,15-18,27-31,34,39-40H,7-14,19-26,32-33H2,(H,63,75)(H,64,76)(H,67,71)(H,68,72)(H,69,73)(H,70,74)
InChIKeyYTTFTJALDLSRQA-UHFFFAOYSA-N
MW1119.13 g/mol
LogP11.73
Rot. Bonds24

About benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate

benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate (PubChem CID 88971602) has the molecular formula C56H60F6N8O10 and a molecular weight of 1119.13 g/mol. Its IUPAC name is benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate
PubChem CID88971602
Molecular FormulaC56H60F6N8O10
Molecular Weight1119.13 g/mol
Exact Mass1118.43
IUPAC Namebenzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate
SMILESO=C(CCCCNC(=O)OCc1ccccc1)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=O)OCc4ccccc4)c3OC3CCCC3)ncn2)c1OC1CCCC1
InChIInChI=1S/C56H60F6N8O10/c57-55(58,59)37-27-41(67-47(71)23-11-13-25-63-53(75)77-32-35-15-3-1-4-16-35)49(79-39-19-7-8-20-39)43(29-37)69-51(73)45-31-46(66-34-65-45)52(74)70-44-30-38(56(60,61)62)28-42(50(44)80-40-21-9-10-22-40)68-48(72)24-12-14-26-64-54(76)78-33-36-17-5-2-6-18-36/h1-6,15-18,27-31,34,39-40H,7-14,19-26,32-33H2,(H,63,75)(H,64,76)(H,67,71)(H,68,72)(H,69,73)(H,70,74)
InChIKeyYTTFTJALDLSRQA-UHFFFAOYSA-N
XLogP11.73
TPSA237.30 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001119.13
LogP ≤ 511.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate with MolForge

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Related Compounds

N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
CID 118438588
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
CID 55874161
benzyl N-(6-diazo-5-oxohexyl)carbamate
CID 85248531
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
CID 130468290
4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
CID 122591460
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate (CID 88971602) is benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate is O=C(CCCCNC(=O)OCc1ccccc1)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=O)OCc4ccccc4)c3OC3CCCC3)ncn2)c1OC1CCCC1.
What is the InChIKey of benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate?
The InChIKey is YTTFTJALDLSRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60F6N8O10/c57-55(58,59)37-27-41(67-47(71)23-11-13-25-63-53(75)77-32-35-15-3-1-4-16-35)49(79-39-19-7-8-20-39)43(29-37)69-51(73)45-31-46(66-34-65-45)52(74)70-44-30-38(56(60,61)62)28-42(50(44)80-40-21-9-10-22-40)68-48(72)24-12-14-26-64-54(76)78-33-36-17-5-2-6-18-36/h1-6,15-18,27-31,34,39-40H,7-14,19-26,32-33H2,(H,63,75)(H,64,76)(H,67,71)(H,68,72)(H,69,73)(H,70,74).
What are the key properties of benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate?
benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate has a molecular weight of 1119.13 g/mol, XLogP of 11.73, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate is sourced from PubChem (CID 88971602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).