methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C26H39N3O6 — CID 145484334

IUPACmethanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCCN(CC(O)C(Cc1ccccc1)NC(=O)OC(C)C=O)Oc1cccc(OC)c1.CN
InChIInChI=1S/C25H34N2O6.CH5N/c1-4-5-14-27(33-22-13-9-12-21(16-22)31-3)17-24(29)23(15-20-10-7-6-8-11-20)26-25(30)32-19(2)18-28;1-2/h6-13,16,18-19,23-24,29H,4-5,14-15,17H2,1-3H3,(H,26,30);2H2,1H3
InChIKeyUEKSDKQXNLHDMR-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.95
Rot. Bonds14

About methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 145484334) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID145484334
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Namemethanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCCN(CC(O)C(Cc1ccccc1)NC(=O)OC(C)C=O)Oc1cccc(OC)c1.CN
InChIInChI=1S/C25H34N2O6.CH5N/c1-4-5-14-27(33-22-13-9-12-21(16-22)31-3)17-24(29)23(15-20-10-7-6-8-11-20)26-25(30)32-19(2)18-28;1-2/h6-13,16,18-19,23-24,29H,4-5,14-15,17H2,1-3H3,(H,26,30);2H2,1H3
InChIKeyUEKSDKQXNLHDMR-UHFFFAOYSA-N
XLogP2.95
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145484338
CID 145484267
CID 145484267
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate
CID 145483946
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate
CID 69356868
3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 68608077
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
methyl (2R)-2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]propanoate
CID 25094529
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
tert-butyl N-[(2S,3S)-1-[[(3R)-4-[butyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90957680

Frequently Asked Questions

What is the IUPAC name of methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 145484334) is methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCCCN(CC(O)C(Cc1ccccc1)NC(=O)OC(C)C=O)Oc1cccc(OC)c1.CN.
What is the InChIKey of methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is UEKSDKQXNLHDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6.CH5N/c1-4-5-14-27(33-22-13-9-12-21(16-22)31-3)17-24(29)23(15-20-10-7-6-8-11-20)26-25(30)32-19(2)18-28;1-2/h6-13,16,18-19,23-24,29H,4-5,14-15,17H2,1-3H3,(H,26,30);2H2,1H3.
What are the key properties of methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 489.61 g/mol, XLogP of 2.95, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 145484334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).