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

C49H64N8O11S2 — CID 10396220

IUPACbenzyl 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
SMILESCOc1ccc(COC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N[C@@H](CSCc2ccc(OC)cc2)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(C)cc2C)C(N)=O)cc1
InChIInChI=1S/C49H64N8O11S2/c1-32-26-33(2)43(34(3)27-32)70(63,64)57-47(51)52-25-11-15-40(44(50)58)54-46(60)42(31-69-30-37-18-22-39(66-5)23-19-37)55-45(59)41(56-49(62)68-29-36-16-20-38(65-4)21-17-36)14-9-10-24-53-48(61)67-28-35-12-7-6-8-13-35/h6-8,12-13,16-23,26-27,40-42H,9-11,14-15,24-25,28-31H2,1-5H3,(H2,50,58)(H,53,61)(H,54,60)(H,55,59)(H,56,62)(H3,51,52,57)/t40-,41-,42-/m0/s1
InChIKeyRVWLVEPMGRVYFA-BJKOEGOMSA-N
MW1005.23 g/mol
LogP4.78
Rot. Bonds27

About 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

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 (PubChem CID 10396220) has the molecular formula C49H64N8O11S2 and a molecular weight of 1005.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID10396220
Molecular FormulaC49H64N8O11S2
Molecular Weight1005.23 g/mol
Exact Mass1004.41
IUPAC Namebenzyl 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
SMILESCOc1ccc(COC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N[C@@H](CSCc2ccc(OC)cc2)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(C)cc2C)C(N)=O)cc1
InChIInChI=1S/C49H64N8O11S2/c1-32-26-33(2)43(34(3)27-32)70(63,64)57-47(51)52-25-11-15-40(44(50)58)54-46(60)42(31-69-30-37-18-22-39(66-5)23-19-37)55-45(59)41(56-49(62)68-29-36-16-20-38(65-4)21-17-36)14-9-10-24-53-48(61)67-28-35-12-7-6-8-13-35/h6-8,12-13,16-23,26-27,40-42H,9-11,14-15,24-25,28-31H2,1-5H3,(H2,50,58)(H,53,61)(H,54,60)(H,55,59)(H,56,62)(H3,51,52,57)/t40-,41-,42-/m0/s1
InChIKeyRVWLVEPMGRVYFA-BJKOEGOMSA-N
XLogP4.78
TPSA280.96 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.23
LogP ≤ 54.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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 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 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-[[(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
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
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 10078776
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
(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713880
benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
CID 10723037
(2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
CID 144877795
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
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529568
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(COC(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N[C@@H](CSCc2ccc(OC)cc2)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(C)cc2C)C(N)=O)cc1.
What is the InChIKey of 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?
The InChIKey is RVWLVEPMGRVYFA-BJKOEGOMSA-N. The full InChI is InChI=1S/C49H64N8O11S2/c1-32-26-33(2)43(34(3)27-32)70(63,64)57-47(51)52-25-11-15-40(44(50)58)54-46(60)42(31-69-30-37-18-22-39(66-5)23-19-37)55-45(59)41(56-49(62)68-29-36-16-20-38(65-4)21-17-36)14-9-10-24-53-48(61)67-28-35-12-7-6-8-13-35/h6-8,12-13,16-23,26-27,40-42H,9-11,14-15,24-25,28-31H2,1-5H3,(H2,50,58)(H,53,61)(H,54,60)(H,55,59)(H,56,62)(H3,51,52,57)/t40-,41-,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1005.23 g/mol, XLogP of 4.78, 27 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10396220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).