methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate

C35H60N4O11 — CID 135210954

IUPACmethyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate
SMILESC#CCOCCOCCOCCOCCC(=O)N1CCN(CC(CC(=O)N[C@@H](CCCC)C(=O)OC)C(=O)N[C@@H](CCCC)C(=O)OC)CC1
InChIInChI=1S/C35H60N4O11/c1-6-9-11-29(34(43)45-4)36-31(40)26-28(33(42)37-30(12-10-7-2)35(44)46-5)27-38-14-16-39(17-15-38)32(41)13-19-48-21-23-50-25-24-49-22-20-47-18-8-3/h3,28-30H,6-7,9-27H2,1-2,4-5H3,(H,36,40)(H,37,42)/t28?,29-,30-/m0/s1
InChIKeyATAAXTRRNGQEQP-WYMOGZRNSA-N
MW712.88 g/mol
LogP0.92
Rot. Bonds28

About methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate

methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate (PubChem CID 135210954) has the molecular formula C35H60N4O11 and a molecular weight of 712.88 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate
PubChem CID135210954
Molecular FormulaC35H60N4O11
Molecular Weight712.88 g/mol
Exact Mass712.43
IUPAC Namemethyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate
SMILESC#CCOCCOCCOCCOCCC(=O)N1CCN(CC(CC(=O)N[C@@H](CCCC)C(=O)OC)C(=O)N[C@@H](CCCC)C(=O)OC)CC1
InChIInChI=1S/C35H60N4O11/c1-6-9-11-29(34(43)45-4)36-31(40)26-28(33(42)37-30(12-10-7-2)35(44)46-5)27-38-14-16-39(17-15-38)32(41)13-19-48-21-23-50-25-24-49-22-20-47-18-8-3/h3,28-30H,6-7,9-27H2,1-2,4-5H3,(H,36,40)(H,37,42)/t28?,29-,30-/m0/s1
InChIKeyATAAXTRRNGQEQP-WYMOGZRNSA-N
XLogP0.92
TPSA171.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate 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

methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]hexanoate
CID 103262996
5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid
CID 135210774
prop-2-ynyl 2-[2-(prop-2-ynoxycarbonylamino)hexanoylamino]hexanoate
CID 91724813
methyl 2-[(2-ethoxyacetyl)amino]hexanoate
CID 156704920
N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 126625211
methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate
CID 41263616
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934
3-(heptan-3-ylamino)-1-piperidin-1-ylpropan-1-one
CID 112700170
1-[4-(2-methylpropyl)piperazin-1-yl]pentan-1-one
CID 113072856
methanamine;N-methyl-3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanamide
CID 159160383
butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate
CID 142400131
methyl (2S)-2-[[(4S)-5-[[(2S)-1-[[(2R)-1-methoxy-1-oxopentan-2-yl]amino]-5-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-5-oxopentanoyl]amino]pentanoate
CID 59054841

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate (CID 135210954) is methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate is C#CCOCCOCCOCCOCCC(=O)N1CCN(CC(CC(=O)N[C@@H](CCCC)C(=O)OC)C(=O)N[C@@H](CCCC)C(=O)OC)CC1.
What is the InChIKey of methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate?
The InChIKey is ATAAXTRRNGQEQP-WYMOGZRNSA-N. The full InChI is InChI=1S/C35H60N4O11/c1-6-9-11-29(34(43)45-4)36-31(40)26-28(33(42)37-30(12-10-7-2)35(44)46-5)27-38-14-16-39(17-15-38)32(41)13-19-48-21-23-50-25-24-49-22-20-47-18-8-3/h3,28-30H,6-7,9-27H2,1-2,4-5H3,(H,36,40)(H,37,42)/t28?,29-,30-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate?
methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate has a molecular weight of 712.88 g/mol, XLogP of 0.92, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]piperazin-1-yl]methyl]butanoyl]amino]hexanoate is sourced from PubChem (CID 135210954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).