(2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide

C45H79N3O16 — CID 153165624

IUPAC(2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide
SMILESCCC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C45H79N3O16/c1-4-42(49)41(37-40-9-6-5-7-10-40)48-44(51)12-14-54-16-18-56-20-22-58-24-26-60-28-30-62-32-34-64-36-35-63-33-31-61-29-27-59-25-23-57-21-19-55-17-15-53-13-8-11-43(50)39(3)47-45(52)38(2)46/h5-7,9-10,38-39,41H,4,8,11-37,46H2,1-3H3,(H,47,52)(H,48,51)/t38-,39-,41-/m0/s1
InChIKeyWDEUJSBNDYUMNL-IIGFPRLYSA-N
MW918.13 g/mol
LogP1.48
Rot. Bonds48

About (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide (PubChem CID 153165624) has the molecular formula C45H79N3O16 and a molecular weight of 918.13 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide
PubChem CID153165624
Molecular FormulaC45H79N3O16
Molecular Weight918.13 g/mol
Exact Mass917.55
IUPAC Name(2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide
SMILESCCC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C45H79N3O16/c1-4-42(49)41(37-40-9-6-5-7-10-40)48-44(51)12-14-54-16-18-56-20-22-58-24-26-60-28-30-62-32-34-64-36-35-63-33-31-61-29-27-59-25-23-57-21-19-55-17-15-53-13-8-11-43(50)39(3)47-45(52)38(2)46/h5-7,9-10,38-39,41H,4,8,11-37,46H2,1-3H3,(H,47,52)(H,48,51)/t38-,39-,41-/m0/s1
InChIKeyWDEUJSBNDYUMNL-IIGFPRLYSA-N
XLogP1.48
TPSA229.12 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds48
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.13
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide with MolForge

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Related Compounds

N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67616558
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate
CID 170258051
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate
CID 158510016
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18238789

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide (CID 153165624) is (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide is CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@H](C)NC(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide?
The InChIKey is WDEUJSBNDYUMNL-IIGFPRLYSA-N. The full InChI is InChI=1S/C45H79N3O16/c1-4-42(49)41(37-40-9-6-5-7-10-40)48-44(51)12-14-54-16-18-56-20-22-58-24-26-60-28-30-62-32-34-64-36-35-63-33-31-61-29-27-59-25-23-57-21-19-55-17-15-53-13-8-11-43(50)39(3)47-45(52)38(2)46/h5-7,9-10,38-39,41H,4,8,11-37,46H2,1-3H3,(H,47,52)(H,48,51)/t38-,39-,41-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide has a molecular weight of 918.13 g/mol, XLogP of 1.48, 48 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl]propanamide is sourced from PubChem (CID 153165624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).