tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate

C63H80N8O16 — CID 59600045

IUPACtert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CN(C(=O)OC(C)(C)C)CC2NC(=O)c2cc(NC(=O)C3CCCC3NC(=O)c3cc(NC(=O)C4CN(C(=O)OC(C)(C)C)CC4NC(=O)OCc4ccccc4)cc(OC)c3)cc(OCCC(C)C)c2)cc(OC)c1
InChIInChI=1S/C63H80N8O16/c1-36(2)20-21-84-46-26-39(54(73)68-51-33-70(60(79)86-62(3,4)5)31-48(51)56(75)66-43-24-40(58(77)83-11)27-45(29-43)82-10)23-42(30-46)64-55(74)47-18-15-19-50(47)67-53(72)38-22-41(28-44(25-38)81-9)65-57(76)49-32-71(61(80)87-63(6,7)8)34-52(49)69-59(78)85-35-37-16-13-12-14-17-37/h12-14,16-17,22-30,36,47-52H,15,18-21,31-35H2,1-11H3,(H,64,74)(H,65,76)(H,66,75)(H,67,72)(H,68,73)(H,69,78)
InChIKeyVPBROXDLHVGPFH-UHFFFAOYSA-N
MW1205.37 g/mol
LogP8.16
Rot. Bonds20

About tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 59600045) has the molecular formula C63H80N8O16 and a molecular weight of 1205.37 g/mol. Its IUPAC name is tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID59600045
Molecular FormulaC63H80N8O16
Molecular Weight1205.37 g/mol
Exact Mass1204.57
IUPAC Nametert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CN(C(=O)OC(C)(C)C)CC2NC(=O)c2cc(NC(=O)C3CCCC3NC(=O)c3cc(NC(=O)C4CN(C(=O)OC(C)(C)C)CC4NC(=O)OCc4ccccc4)cc(OC)c3)cc(OCCC(C)C)c2)cc(OC)c1
InChIInChI=1S/C63H80N8O16/c1-36(2)20-21-84-46-26-39(54(73)68-51-33-70(60(79)86-62(3,4)5)31-48(51)56(75)66-43-24-40(58(77)83-11)27-45(29-43)82-10)23-42(30-46)64-55(74)47-18-15-19-50(47)67-53(72)38-22-41(28-44(25-38)81-9)65-57(76)49-32-71(61(80)87-63(6,7)8)34-52(49)69-59(78)85-35-37-16-13-12-14-17-37/h12-14,16-17,22-30,36,47-52H,15,18-21,31-35H2,1-11H3,(H,64,74)(H,65,76)(H,66,75)(H,67,72)(H,68,73)(H,69,78)
InChIKeyVPBROXDLHVGPFH-UHFFFAOYSA-N
XLogP8.16
TPSA296.90 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.37
LogP ≤ 58.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate
CID 58060887
3-(3-methylbutoxy)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]benzoic acid
CID 59600077
benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate
CID 159099423
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158921953
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid
CID 58060866
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940
3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
CID 68546183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate (CID 59600045) is tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate is COC(=O)c1cc(NC(=O)C2CN(C(=O)OC(C)(C)C)CC2NC(=O)c2cc(NC(=O)C3CCCC3NC(=O)c3cc(NC(=O)C4CN(C(=O)OC(C)(C)C)CC4NC(=O)OCc4ccccc4)cc(OC)c3)cc(OCCC(C)C)c2)cc(OC)c1.
What is the InChIKey of tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VPBROXDLHVGPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80N8O16/c1-36(2)20-21-84-46-26-39(54(73)68-51-33-70(60(79)86-62(3,4)5)31-48(51)56(75)66-43-24-40(58(77)83-11)27-45(29-43)82-10)23-42(30-46)64-55(74)47-18-15-19-50(47)67-53(72)38-22-41(28-44(25-38)81-9)65-57(76)49-32-71(61(80)87-63(6,7)8)34-52(49)69-59(78)85-35-37-16-13-12-14-17-37/h12-14,16-17,22-30,36,47-52H,15,18-21,31-35H2,1-11H3,(H,64,74)(H,65,76)(H,66,75)(H,67,72)(H,68,73)(H,69,78).
What are the key properties of tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 1205.37 g/mol, XLogP of 8.16, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methoxy-5-methoxycarbonylphenyl)carbamoyl]-4-[[3-[[2-[[3-methoxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]benzoyl]amino]cyclopentanecarbonyl]amino]-5-(3-methylbutoxy)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59600045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).