methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid

C30H43N3O5S — CID 139510055

IUPACmethyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
SMILESCC(C)N1CC2(CCN([C@@H](C)Cc3ccccc3O[C@H](CCN(C)C(=O)O)c3cccs3)CC2)O[C@H](C)C1=O
InChIInChI=1S/C30H43N3O5S/c1-21(2)33-20-30(38-23(4)28(33)34)13-16-32(17-14-30)22(3)19-24-9-6-7-10-25(24)37-26(27-11-8-18-39-27)12-15-31(5)29(35)36/h6-11,18,21-23,26H,12-17,19-20H2,1-5H3,(H,35,36)/t22-,23+,26+/m0/s1
InChIKeyGQAWFKZSIWZPJT-PPJWLVRDSA-N
MW557.76 g/mol
LogP5.29
Rot. Bonds10

About methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid

methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid (PubChem CID 139510055) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
PubChem CID139510055
Molecular FormulaC30H43N3O5S
Molecular Weight557.76 g/mol
Exact Mass557.29
IUPAC Namemethyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
SMILESCC(C)N1CC2(CCN([C@@H](C)Cc3ccccc3O[C@H](CCN(C)C(=O)O)c3cccs3)CC2)O[C@H](C)C1=O
InChIInChI=1S/C30H43N3O5S/c1-21(2)33-20-30(38-23(4)28(33)34)13-16-32(17-14-30)22(3)19-24-9-6-7-10-25(24)37-26(27-11-8-18-39-27)12-15-31(5)29(35)36/h6-11,18,21-23,26H,12-17,19-20H2,1-5H3,(H,35,36)/t22-,23+,26+/m0/s1
InChIKeyGQAWFKZSIWZPJT-PPJWLVRDSA-N
XLogP5.29
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid with MolForge

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Related Compounds

(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;molecular hydrogen
CID 153344588
9-benzyl-2-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135374652
methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
CID 155068935
1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea
CID 54756197
4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid
CID 86278283
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide
CID 88909271
(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 139510231
tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate
CID 138724165
2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid
CID 138723899
[3-[2-(2-hydroxyethyl)phenoxy]-3-phenylpropyl]-methylcarbamic acid
CID 138687817
[(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid
CID 155072077
3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20994023

Frequently Asked Questions

What is the IUPAC name of methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?
The IUPAC name of methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid (CID 139510055) is methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid.
What is the SMILES notation for methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?
The canonical SMILES for methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid is CC(C)N1CC2(CCN([C@@H](C)Cc3ccccc3O[C@H](CCN(C)C(=O)O)c3cccs3)CC2)O[C@H](C)C1=O.
What is the InChIKey of methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?
The InChIKey is GQAWFKZSIWZPJT-PPJWLVRDSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-21(2)33-20-30(38-23(4)28(33)34)13-16-32(17-14-30)22(3)19-24-9-6-7-10-25(24)37-26(27-11-8-18-39-27)12-15-31(5)29(35)36/h6-11,18,21-23,26H,12-17,19-20H2,1-5H3,(H,35,36)/t22-,23+,26+/m0/s1.
What are the key properties of methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?
methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid has a molecular weight of 557.76 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid is sourced from PubChem (CID 139510055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).