methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate

C36H49N3O8S2 — CID 12021141

IUPACmethyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H](CNC(=O)[C@@H](CSSC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@H]1O
InChIInChI=1S/C36H49N3O8S2/c1-21(2)17-28(34(43)45-6)38-33(42)31-30(40)16-15-22(47-31)18-37-32(41)29(20-48-49-36(3,4)5)39-35(44)46-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-14,21-22,27-31,40H,15-20H2,1-6H3,(H,37,41)(H,38,42)(H,39,44)/t22-,28-,29-,30+,31+/m1/s1
InChIKeyCSIPRNHUXIWNID-YAXXOPTPSA-N
MW715.94 g/mol
LogP4.80
Rot. Bonds14

About methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate

methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 12021141) has the molecular formula C36H49N3O8S2 and a molecular weight of 715.94 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate
PubChem CID12021141
Molecular FormulaC36H49N3O8S2
Molecular Weight715.94 g/mol
Exact Mass715.30
IUPAC Namemethyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H](CNC(=O)[C@@H](CSSC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@H]1O
InChIInChI=1S/C36H49N3O8S2/c1-21(2)17-28(34(43)45-6)38-33(42)31-30(40)16-15-22(47-31)18-37-32(41)29(20-48-49-36(3,4)5)39-35(44)46-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-14,21-22,27-31,40H,15-20H2,1-6H3,(H,37,41)(H,38,42)(H,39,44)/t22-,28-,29-,30+,31+/m1/s1
InChIKeyCSIPRNHUXIWNID-YAXXOPTPSA-N
XLogP4.80
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.94
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate 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

(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178198996
(3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 75220938
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472
methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate
CID 10743747
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane
CID 158101059
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 102381692
[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102507999
(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 54566999
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate (CID 12021141) is methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H](CNC(=O)[C@@H](CSSC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@H]1O.
What is the InChIKey of methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is CSIPRNHUXIWNID-YAXXOPTPSA-N. The full InChI is InChI=1S/C36H49N3O8S2/c1-21(2)17-28(34(43)45-6)38-33(42)31-30(40)16-15-22(47-31)18-37-32(41)29(20-48-49-36(3,4)5)39-35(44)46-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-14,21-22,27-31,40H,15-20H2,1-6H3,(H,37,41)(H,38,42)(H,39,44)/t22-,28-,29-,30+,31+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 715.94 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 12021141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).