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

C52H66N8O11S — CID 10931106

IUPACbenzyl (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
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C52H66N8O11S/c1-34-21-27-41(28-22-34)72(67,68)59-50(53)54-29-13-19-42(58-51(66)71-52(4,5)6)48(64)60-30-14-20-44(60)47(63)55-35(2)45(61)57-43(46(62)56-36(3)49(65)70-33-39-17-11-8-12-18-39)31-37-23-25-40(26-24-37)69-32-38-15-9-7-10-16-38/h7-12,15-18,21-28,35-36,42-44H,13-14,19-20,29-33H2,1-6H3,(H,55,63)(H,56,62)(H,57,61)(H,58,66)(H3,53,54,59)/t35-,36-,42-,43+,44+/m1/s1
InChIKeyHKZBTNGCXKYWCQ-SQRISMCTSA-N
MW1011.21 g/mol
LogP4.31
Rot. Bonds22

About 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

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 (PubChem CID 10931106) has the molecular formula C52H66N8O11S and a molecular weight of 1011.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID10931106
Molecular FormulaC52H66N8O11S
Molecular Weight1011.21 g/mol
Exact Mass1010.46
IUPAC Namebenzyl (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
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C52H66N8O11S/c1-34-21-27-41(28-22-34)72(67,68)59-50(53)54-29-13-19-42(58-51(66)71-52(4,5)6)48(64)60-30-14-20-44(60)47(63)55-35(2)45(61)57-43(46(62)56-36(3)49(65)70-33-39-17-11-8-12-18-39)31-37-23-25-40(26-24-37)69-32-38-15-9-7-10-16-38/h7-12,15-18,21-28,35-36,42-44H,13-14,19-20,29-33H2,1-6H3,(H,55,63)(H,56,62)(H,57,61)(H,58,66)(H3,53,54,59)/t35-,36-,42-,43+,44+/m1/s1
InChIKeyHKZBTNGCXKYWCQ-SQRISMCTSA-N
XLogP4.31
TPSA266.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.21
LogP ≤ 54.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 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 with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
CID 131726088
benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate
CID 131737991
cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 11804582
2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 10396004
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
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
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
CID 10350601
2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175765671
benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 15513890
cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate
CID 10887518
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H](C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is HKZBTNGCXKYWCQ-SQRISMCTSA-N. The full InChI is InChI=1S/C52H66N8O11S/c1-34-21-27-41(28-22-34)72(67,68)59-50(53)54-29-13-19-42(58-51(66)71-52(4,5)6)48(64)60-30-14-20-44(60)47(63)55-35(2)45(61)57-43(46(62)56-36(3)49(65)70-33-39-17-11-8-12-18-39)31-37-23-25-40(26-24-37)69-32-38-15-9-7-10-16-38/h7-12,15-18,21-28,35-36,42-44H,13-14,19-20,29-33H2,1-6H3,(H,55,63)(H,56,62)(H,57,61)(H,58,66)(H3,53,54,59)/t35-,36-,42-,43+,44+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1011.21 g/mol, XLogP of 4.31, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10931106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).