methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate

C32H52IN3O8S — CID 167078013

IUPACmethyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCCS(C)(C)C
InChIInChI=1S/C32H52IN3O8S/c1-32(2,3)44-28(38)19-18-25(36-31(41)43-21-22-45(5,6)7)29(39)35-26(30(40)42-4)12-8-9-20-34-27(37)13-10-11-23-14-16-24(33)17-15-23/h14-17,25-26H,8-13,18-22H2,1-7H3,(H,34,37)(H,35,39)(H,36,41)/t25-,26-/m0/s1
InChIKeyWXGRXIWDBJOKAR-UIOOFZCWSA-N
MW765.75 g/mol
LogP4.47
Rot. Bonds19

About methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate

methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate (PubChem CID 167078013) has the molecular formula C32H52IN3O8S and a molecular weight of 765.75 g/mol. Its IUPAC name is methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate
PubChem CID167078013
Molecular FormulaC32H52IN3O8S
Molecular Weight765.75 g/mol
Exact Mass765.25
IUPAC Namemethyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCCS(C)(C)C
InChIInChI=1S/C32H52IN3O8S/c1-32(2,3)44-28(38)19-18-25(36-31(41)43-21-22-45(5,6)7)29(39)35-26(30(40)42-4)12-8-9-20-34-27(37)13-10-11-23-14-16-24(33)17-15-23/h14-17,25-26H,8-13,18-22H2,1-7H3,(H,34,37)(H,35,39)(H,36,41)/t25-,26-/m0/s1
InChIKeyWXGRXIWDBJOKAR-UIOOFZCWSA-N
XLogP4.47
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.75
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate with MolForge

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Related Compounds

methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(2-trimethylsilylethoxycarbonylamino)pentanoyl]amino]hexanoate
CID 150162166
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 170325268
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate
CID 140828337
3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
CID 164792665
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
CID 164792774
methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 175318185
methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 68630252
methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170538910
(2S)-2-[2-(benzenesulfonyl)ethoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 171512682

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate (CID 167078013) is methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCCS(C)(C)C.
What is the InChIKey of methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate?
The InChIKey is WXGRXIWDBJOKAR-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H52IN3O8S/c1-32(2,3)44-28(38)19-18-25(36-31(41)43-21-22-45(5,6)7)29(39)35-26(30(40)42-4)12-8-9-20-34-27(37)13-10-11-23-14-16-24(33)17-15-23/h14-17,25-26H,8-13,18-22H2,1-7H3,(H,34,37)(H,35,39)(H,36,41)/t25-,26-/m0/s1.
What are the key properties of methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate?
methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate has a molecular weight of 765.75 g/mol, XLogP of 4.47, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate is sourced from PubChem (CID 167078013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).