benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C62H87N9O13S — CID 10080022

IUPACbenzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C62H87N9O13S/c1-39(2)32-50(68-54(73)48(24-17-18-30-65-60(78)83-38-46-22-15-12-16-23-46)66-57(76)51(33-40(3)4)70-61(79)84-62(8,9)10)56(75)67-49(25-19-31-64-59(63)71-85(80,81)53-42(6)34-41(5)35-43(53)7)55(74)69-52(36-44-26-28-47(72)29-27-44)58(77)82-37-45-20-13-11-14-21-45/h11-16,20-23,26-29,34-35,39-40,48-52,72H,17-19,24-25,30-33,36-38H2,1-10H3,(H,65,78)(H,66,76)(H,67,75)(H,68,73)(H,69,74)(H,70,79)(H3,63,64,71)/t48-,49+,50+,51+,52+/m1/s1
InChIKeyGKSQJMMWZXSRAN-XEXQLHPXSA-N
MW1198.49 g/mol
LogP6.70
Rot. Bonds31

About benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 10080022) has the molecular formula C62H87N9O13S and a molecular weight of 1198.49 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID10080022
Molecular FormulaC62H87N9O13S
Molecular Weight1198.49 g/mol
Exact Mass1197.61
IUPAC Namebenzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C62H87N9O13S/c1-39(2)32-50(68-54(73)48(24-17-18-30-65-60(78)83-38-46-22-15-12-16-23-46)66-57(76)51(33-40(3)4)70-61(79)84-62(8,9)10)56(75)67-49(25-19-31-64-59(63)71-85(80,81)53-42(6)34-41(5)35-43(53)7)55(74)69-52(36-44-26-28-47(72)29-27-44)58(77)82-37-45-20-13-11-14-21-45/h11-16,20-23,26-29,34-35,39-40,48-52,72H,17-19,24-25,30-33,36-38H2,1-10H3,(H,65,78)(H,66,76)(H,67,75)(H,68,73)(H,69,74)(H,70,79)(H3,63,64,71)/t48-,49+,50+,51+,52+/m1/s1
InChIKeyGKSQJMMWZXSRAN-XEXQLHPXSA-N
XLogP6.70
TPSA324.14 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001198.49
LogP ≤ 56.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

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 (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 25074833
benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 10676217
benzyl N-[(5S)-6-[[(2R)-1-[[(2S)-1-amino-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexyl]carbamate
CID 10396220
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
CID 134251966
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
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
(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123986804
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 10080022) is benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is Cc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OCc2ccccc2)c(C)c1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is GKSQJMMWZXSRAN-XEXQLHPXSA-N. The full InChI is InChI=1S/C62H87N9O13S/c1-39(2)32-50(68-54(73)48(24-17-18-30-65-60(78)83-38-46-22-15-12-16-23-46)66-57(76)51(33-40(3)4)70-61(79)84-62(8,9)10)56(75)67-49(25-19-31-64-59(63)71-85(80,81)53-42(6)34-41(5)35-43(53)7)55(74)69-52(36-44-26-28-47(72)29-27-44)58(77)82-37-45-20-13-11-14-21-45/h11-16,20-23,26-29,34-35,39-40,48-52,72H,17-19,24-25,30-33,36-38H2,1-10H3,(H,65,78)(H,66,76)(H,67,75)(H,68,73)(H,69,74)(H,70,79)(H3,63,64,71)/t48-,49+,50+,51+,52+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 1198.49 g/mol, XLogP of 6.70, 31 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 10080022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).