tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate

C34H69N3O6SSn2 — CID 124629715

IUPACtributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@H](N)C(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C10H17N3O6S.6C4H9.2Sn/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6*1-3-4-2;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2/t5-,6-;;;;;;;;/m1......../s1
InChIKeyMTTYJAPTTHDWDR-MVQMISEJSA-L
MW885.43 g/mol
LogP7.40
Rot. Bonds29

About tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate

tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate (PubChem CID 124629715) has the molecular formula C34H69N3O6SSn2 and a molecular weight of 885.43 g/mol. Its IUPAC name is tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate.

Molecular Properties

Compound Nametributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate
PubChem CID124629715
Molecular FormulaC34H69N3O6SSn2
Molecular Weight885.43 g/mol
Exact Mass887.30
IUPAC Nametributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@H](N)C(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C10H17N3O6S.6C4H9.2Sn/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6*1-3-4-2;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2/t5-,6-;;;;;;;;/m1......../s1
InChIKeyMTTYJAPTTHDWDR-MVQMISEJSA-L
XLogP7.40
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.43
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 154704411
3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 141168916
2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 156632030
4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide
CID 163495069
ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 101231922
2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 141422233
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
CID 157487593
CID 157487593
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 59658501
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882

Frequently Asked Questions

What is the IUPAC name of tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate?
The IUPAC name of tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate (CID 124629715) is tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate.
What is the SMILES notation for tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate?
The canonical SMILES for tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate is CCCC[Sn](CCCC)(CCCC)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@H](N)C(=O)O[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate?
The InChIKey is MTTYJAPTTHDWDR-MVQMISEJSA-L. The full InChI is InChI=1S/C10H17N3O6S.6C4H9.2Sn/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6*1-3-4-2;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);6*1,3-4H2,2H3;;/q;;;;;;;2*+1/p-2/t5-,6-;;;;;;;;/m1......../s1.
What are the key properties of tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate?
tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate has a molecular weight of 885.43 g/mol, XLogP of 7.40, 29 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributylstannyl (2R)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-tributylstannyloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoate is sourced from PubChem (CID 124629715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).