S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate

C44H57N5O7SSi — CID 167525375

IUPACS-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate
SMILESCC(=O)SCC#Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H57N5O7SSi/c1-28(2)39(49-43(54)55-27-37-35-18-11-9-16-33(35)34-17-10-12-19-36(34)37)41(52)48-38(20-13-23-46-42(45)53)40(51)47-32-22-21-31(26-56-58(7,8)44(4,5)6)30(25-32)15-14-24-57-29(3)50/h9-12,16-19,21-22,25,28,37-39H,13,20,23-24,26-27H2,1-8H3,(H,47,51)(H,48,52)(H,49,54)(H3,45,46,53)/t38-,39-/m0/s1
InChIKeyKAWZGJSKFIZVES-YDAXCOIMSA-N
MW828.12 g/mol
LogP7.27
Rot. Bonds16

About S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate

S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate (PubChem CID 167525375) has the molecular formula C44H57N5O7SSi and a molecular weight of 828.12 g/mol. Its IUPAC name is S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate
PubChem CID167525375
Molecular FormulaC44H57N5O7SSi
Molecular Weight828.12 g/mol
Exact Mass827.37
IUPAC NameS-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate
SMILESCC(=O)SCC#Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H57N5O7SSi/c1-28(2)39(49-43(54)55-27-37-35-18-11-9-16-33(35)34-17-10-12-19-36(34)37)41(52)48-38(20-13-23-46-42(45)53)40(51)47-32-22-21-31(26-56-58(7,8)44(4,5)6)30(25-32)15-14-24-57-29(3)50/h9-12,16-19,21-22,25,28,37-39H,13,20,23-24,26-27H2,1-8H3,(H,47,51)(H,48,52)(H,49,54)(H3,45,46,53)/t38-,39-/m0/s1
InChIKeyKAWZGJSKFIZVES-YDAXCOIMSA-N
XLogP7.27
TPSA177.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.12
LogP ≤ 57.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 162768318
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 169013570
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate
CID 162768319
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate
CID 169013557
2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
CID 175415142
(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
prop-2-enyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 155783827
9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170591251
[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid
CID 175361794
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
CID 175426773

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate?
The IUPAC name of S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate (CID 167525375) is S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate.
What is the SMILES notation for S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate?
The canonical SMILES for S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate is CC(=O)SCC#Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate?
The InChIKey is KAWZGJSKFIZVES-YDAXCOIMSA-N. The full InChI is InChI=1S/C44H57N5O7SSi/c1-28(2)39(49-43(54)55-27-37-35-18-11-9-16-33(35)34-17-10-12-19-36(34)37)41(52)48-38(20-13-23-46-42(45)53)40(51)47-32-22-21-31(26-56-58(7,8)44(4,5)6)30(25-32)15-14-24-57-29(3)50/h9-12,16-19,21-22,25,28,37-39H,13,20,23-24,26-27H2,1-8H3,(H,47,51)(H,48,52)(H,49,54)(H3,45,46,53)/t38-,39-/m0/s1.
What are the key properties of S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate?
S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate has a molecular weight of 828.12 g/mol, XLogP of 7.27, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]prop-2-ynyl] ethanethioate is sourced from PubChem (CID 167525375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).