tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C60H79N9O10 — CID 131739565

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1
InChIInChI=1S/C60H79N9O10/c1-41(2)37-49(65-52(70)48(66-59(76)79-60(3,4)5)38-43-29-31-46(32-30-43)77-39-44-21-11-7-12-22-44)56(74)69-36-18-28-51(69)54(72)64-47(26-16-34-63-57(61)67-58(75)78-40-45-23-13-8-14-24-45)55(73)68-35-17-27-50(68)53(71)62-33-15-25-42-19-9-6-10-20-42/h6-14,19-24,29-32,41,47-51H,15-18,25-28,33-40H2,1-5H3,(H,62,71)(H,64,72)(H,65,70)(H,66,76)(H3,61,63,67,75)/t47-,48-,49-,50-,51-/m0/s1
InChIKeyPTWPTFXIJKZCFG-MYKHETFVSA-N
MW1086.34 g/mol
LogP6.47
Rot. Bonds25

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 131739565) has the molecular formula C60H79N9O10 and a molecular weight of 1086.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID131739565
Molecular FormulaC60H79N9O10
Molecular Weight1086.34 g/mol
Exact Mass1085.59
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1
InChIInChI=1S/C60H79N9O10/c1-41(2)37-49(65-52(70)48(66-59(76)79-60(3,4)5)38-43-29-31-46(32-30-43)77-39-44-21-11-7-12-22-44)56(74)69-36-18-28-51(69)54(72)64-47(26-16-34-63-57(61)67-58(75)78-40-45-23-13-8-14-24-45)55(73)68-35-17-27-50(68)53(71)62-33-15-25-42-19-9-6-10-20-42/h6-14,19-24,29-32,41,47-51H,15-18,25-28,33-40H2,1-5H3,(H,62,71)(H,64,72)(H,65,70)(H,66,76)(H3,61,63,67,75)/t47-,48-,49-,50-,51-/m0/s1
InChIKeyPTWPTFXIJKZCFG-MYKHETFVSA-N
XLogP6.47
TPSA252.19 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001086.34
LogP ≤ 56.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
CID 10931106
benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10260473
tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
CID 134528638
tert-butyl N-[(2R)-1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 42562034
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 95048755
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175954934
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate
CID 131710597
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
CID 10079768
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
CID 118708109
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 102247450
(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 54442779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 131739565) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is PTWPTFXIJKZCFG-MYKHETFVSA-N. The full InChI is InChI=1S/C60H79N9O10/c1-41(2)37-49(65-52(70)48(66-59(76)79-60(3,4)5)38-43-29-31-46(32-30-43)77-39-44-21-11-7-12-22-44)56(74)69-36-18-28-51(69)54(72)64-47(26-16-34-63-57(61)67-58(75)78-40-45-23-13-8-14-24-45)55(73)68-35-17-27-50(68)53(71)62-33-15-25-42-19-9-6-10-20-42/h6-14,19-24,29-32,41,47-51H,15-18,25-28,33-40H2,1-5H3,(H,62,71)(H,64,72)(H,65,70)(H,66,76)(H3,61,63,67,75)/t47-,48-,49-,50-,51-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 1086.34 g/mol, XLogP of 6.47, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 131739565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).