(3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

C34H40N6O7S — CID 89132000

IUPAC(3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)[C@H](NC(=O)N3CCOCC3)C3=CC=CCC3)n2)cc1
InChIInChI=1S/C34H40N6O7S/c41-29(35-25-10-11-25)24-8-6-22(7-9-24)26-21-48-32(36-26)38-30(42)27-20-47-34(12-16-45-17-13-34)40(27)31(43)28(23-4-2-1-3-5-23)37-33(44)39-14-18-46-19-15-39/h1-2,4,6-9,21,25,27-28H,3,5,10-20H2,(H,35,41)(H,37,44)(H,36,38,42)/t27-,28+/m0/s1
InChIKeyMFMHZFCGJFCTBV-WUFINQPMSA-N
MW676.80 g/mol
LogP3.06
Rot. Bonds8

About (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

(3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 89132000) has the molecular formula C34H40N6O7S and a molecular weight of 676.80 g/mol. Its IUPAC name is (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID89132000
Molecular FormulaC34H40N6O7S
Molecular Weight676.80 g/mol
Exact Mass676.27
IUPAC Name(3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)[C@H](NC(=O)N3CCOCC3)C3=CC=CCC3)n2)cc1
InChIInChI=1S/C34H40N6O7S/c41-29(35-25-10-11-25)24-8-6-22(7-9-24)26-21-48-32(36-26)38-30(42)27-20-47-34(12-16-45-17-13-34)40(27)31(43)28(23-4-2-1-3-5-23)37-33(44)39-14-18-46-19-15-39/h1-2,4,6-9,21,25,27-28H,3,5,10-20H2,(H,35,41)(H,37,44)(H,36,38,42)/t27-,28+/m0/s1
InChIKeyMFMHZFCGJFCTBV-WUFINQPMSA-N
XLogP3.06
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.80
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
CID 44516655
(3S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]morpholine-3-carboxamide
CID 59228779
5-[(4R)-3-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-[(4-methylpiperazine-1-carbonyl)amino]acetyl]-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pentanoic acid
CID 89131890
N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-3-(1-methyl-4,5-dihydroimidazole-2-carbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxamide
CID 24956452
N-[3-methyl-1-[4-methyl-2-[[4-[4-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
CID 90934299
2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 59140914
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate
CID 24952167
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843
(2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
CID 87496100
trans-(1R,2R)-2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 87484684
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (CID 89132000) is (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)[C@H](NC(=O)N3CCOCC3)C3=CC=CCC3)n2)cc1.
What is the InChIKey of (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is MFMHZFCGJFCTBV-WUFINQPMSA-N. The full InChI is InChI=1S/C34H40N6O7S/c41-29(35-25-10-11-25)24-8-6-22(7-9-24)26-21-48-32(36-26)38-30(42)27-20-47-34(12-16-45-17-13-34)40(27)31(43)28(23-4-2-1-3-5-23)37-33(44)39-14-18-46-19-15-39/h1-2,4,6-9,21,25,27-28H,3,5,10-20H2,(H,35,41)(H,37,44)(H,36,38,42)/t27-,28+/m0/s1.
What are the key properties of (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
(3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 676.80 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-(morpholine-4-carbonylamino)acetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 89132000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).