(2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid

C28H48N4O11 — CID 135210952

IUPAC(2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid
SMILESC#CCOCCOCCOCCOCCNC(=O)CN(CC(=O)N[C@@H](CCCC)C(=O)O)C(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C28H48N4O11/c1-4-7-9-22(26(35)36)30-25(34)21-32(28(39)31-23(27(37)38)10-8-5-2)20-24(33)29-11-13-41-15-17-43-19-18-42-16-14-40-12-6-3/h3,22-23H,4-5,7-21H2,1-2H3,(H,29,33)(H,30,34)(H,31,39)(H,35,36)(H,37,38)/t22-,23-/m0/s1
InChIKeySTXPPJYOCQHCLV-GOTSBHOMSA-N
MW616.71 g/mol
LogP0.22
Rot. Bonds27

About (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid

(2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid (PubChem CID 135210952) has the molecular formula C28H48N4O11 and a molecular weight of 616.71 g/mol. Its IUPAC name is (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid
PubChem CID135210952
Molecular FormulaC28H48N4O11
Molecular Weight616.71 g/mol
Exact Mass616.33
IUPAC Name(2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid
SMILESC#CCOCCOCCOCCOCCNC(=O)CN(CC(=O)N[C@@H](CCCC)C(=O)O)C(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C28H48N4O11/c1-4-7-9-22(26(35)36)30-25(34)21-32(28(39)31-23(27(37)38)10-8-5-2)20-24(33)29-11-13-41-15-17-43-19-18-42-16-14-40-12-6-3/h3,22-23H,4-5,7-21H2,1-2H3,(H,29,33)(H,30,34)(H,31,39)(H,35,36)(H,37,38)/t22-,23-/m0/s1
InChIKeySTXPPJYOCQHCLV-GOTSBHOMSA-N
XLogP0.22
TPSA202.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.71
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid
CID 61452543
(2S)-2-(dipropylcarbamoylamino)hexanoic acid
CID 107145276
2-[bis(2-methoxyethyl)carbamoylamino]hexanoic acid
CID 61418314
2-[[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-[[(2S)-1-methoxy-1-oxohexan-2-yl]carbamoyl]amino]acetic acid
CID 135210925
2-[[2-[2-[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]heptanoic acid
CID 123976668
4-methyl-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide
CID 156733351
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 87756856
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 90261192
(2S)-2-(prop-2-ynoylamino)hexanoic acid
CID 107144636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid (CID 135210952) is (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid is C#CCOCCOCCOCCOCCNC(=O)CN(CC(=O)N[C@@H](CCCC)C(=O)O)C(=O)N[C@@H](CCCC)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid?
The InChIKey is STXPPJYOCQHCLV-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H48N4O11/c1-4-7-9-22(26(35)36)30-25(34)21-32(28(39)31-23(27(37)38)10-8-5-2)20-24(33)29-11-13-41-15-17-43-19-18-42-16-14-40-12-6-3/h3,22-23H,4-5,7-21H2,1-2H3,(H,29,33)(H,30,34)(H,31,39)(H,35,36)(H,37,38)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid?
(2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 616.71 g/mol, XLogP of 0.22, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(1S)-1-carboxypentyl]carbamoyl-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 135210952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).