(2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide

C22H36N6O6 — CID 146291073

IUPAC(2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide
SMILESCC(C)NC(=O)CCOCCOCCOC[C@H](N=[N+]=[N-])N[C@@H](C)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C22H36N6O6/c1-16(2)24-21(30)8-9-32-10-11-33-12-13-34-15-20(27-28-23)25-17(3)22(31)26-19-6-4-18(14-29)5-7-19/h4-7,16-17,20,25,29H,8-15H2,1-3H3,(H,24,30)(H,26,31)/t17-,20-/m0/s1
InChIKeyNAXNJHMRUUFECB-PXNSSMCTSA-N
MW480.57 g/mol
LogP1.70
Rot. Bonds18

About (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide

(2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide (PubChem CID 146291073) has the molecular formula C22H36N6O6 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide
PubChem CID146291073
Molecular FormulaC22H36N6O6
Molecular Weight480.57 g/mol
Exact Mass480.27
IUPAC Name(2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide
SMILESCC(C)NC(=O)CCOCCOCCOC[C@H](N=[N+]=[N-])N[C@@H](C)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C22H36N6O6/c1-16(2)24-21(30)8-9-32-10-11-33-12-13-34-15-20(27-28-23)25-17(3)22(31)26-19-6-4-18(14-29)5-7-19/h4-7,16-17,20,25,29H,8-15H2,1-3H3,(H,24,30)(H,26,31)/t17-,20-/m0/s1
InChIKeyNAXNJHMRUUFECB-PXNSSMCTSA-N
XLogP1.70
TPSA166.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid
CID 146026002
(2S)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 142602499
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate
CID 167283534
(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 155633708
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814
5-amino-2-[2-[3-(2-aminooxyethoxy)propanoylamino]butanoylamino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 123312816
N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
N-propan-2-yl-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 178062676
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
3-(2-methylpropoxy)-N-propan-2-ylpropanamide
CID 134180338
2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide
CID 163505382
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide (CID 146291073) is (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide is CC(C)NC(=O)CCOCCOCCOC[C@H](N=[N+]=[N-])N[C@@H](C)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide?
The InChIKey is NAXNJHMRUUFECB-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H36N6O6/c1-16(2)24-21(30)8-9-32-10-11-33-12-13-34-15-20(27-28-23)25-17(3)22(31)26-19-6-4-18(14-29)5-7-19/h4-7,16-17,20,25,29H,8-15H2,1-3H3,(H,24,30)(H,26,31)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide?
(2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide has a molecular weight of 480.57 g/mol, XLogP of 1.70, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-azido-2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]amino]-N-[4-(hydroxymethyl)phenyl]propanamide is sourced from PubChem (CID 146291073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).