N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide

C22H31N3O7 — CID 159276877

IUPACN-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide
SMILESC#CC(=O)NCCOCCOCCC(=O)Nc1cc(C[C@H](N)CCC)ccc1O.O=C=O
InChIInChI=1S/C21H31N3O5.CO2/c1-3-5-17(22)14-16-6-7-19(25)18(15-16)24-21(27)8-10-28-12-13-29-11-9-23-20(26)4-2;2-1-3/h2,6-7,15,17,25H,3,5,8-14,22H2,1H3,(H,23,26)(H,24,27);/t17-;/m1./s1
InChIKeyKYKOCHPSVSFYHH-UNTBIKODSA-N
MW449.50 g/mol
LogP0.59
Rot. Bonds14

About N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide

N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide (PubChem CID 159276877) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide.

Molecular Properties

Compound NameN-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide
PubChem CID159276877
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC NameN-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide
SMILESC#CC(=O)NCCOCCOCCC(=O)Nc1cc(C[C@H](N)CCC)ccc1O.O=C=O
InChIInChI=1S/C21H31N3O5.CO2/c1-3-5-17(22)14-16-6-7-19(25)18(15-16)24-21(27)8-10-28-12-13-29-11-9-23-20(26)4-2;2-1-3/h2,6-7,15,17,25H,3,5,8-14,22H2,1H3,(H,23,26)(H,24,27);/t17-;/m1./s1
InChIKeyKYKOCHPSVSFYHH-UNTBIKODSA-N
XLogP0.59
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid
CID 166041694
(4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 159502192
N-[2-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]ethyl]prop-2-ynamide
CID 89152541
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid
CID 175893517
(2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 171854052
(2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid
CID 146638042
2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 63684327
6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 59841678
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
N-(4-methyl-3-sulfamoylphenyl)-3-propoxypropanamide
CID 62716850

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide?
The IUPAC name of N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide (CID 159276877) is N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide.
What is the SMILES notation for N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide?
The canonical SMILES for N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide is C#CC(=O)NCCOCCOCCC(=O)Nc1cc(C[C@H](N)CCC)ccc1O.O=C=O.
What is the InChIKey of N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide?
The InChIKey is KYKOCHPSVSFYHH-UNTBIKODSA-N. The full InChI is InChI=1S/C21H31N3O5.CO2/c1-3-5-17(22)14-16-6-7-19(25)18(15-16)24-21(27)8-10-28-12-13-29-11-9-23-20(26)4-2;2-1-3/h2,6-7,15,17,25H,3,5,8-14,22H2,1H3,(H,23,26)(H,24,27);/t17-;/m1./s1.
What are the key properties of N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide?
N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide has a molecular weight of 449.50 g/mol, XLogP of 0.59, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-aminopentyl]-2-hydroxyphenyl]-3-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]propanamide;carbon dioxide is sourced from PubChem (CID 159276877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).