N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

C26H29F3N4O5S3 — CID 10122019

IUPACN-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C26H29F3N4O5S3/c1-14(2)10-18(32-25(36)22-11-21-20(40-22)8-9-39-21)24(35)31-17-6-4-15(3)33(13-19(17)34)41(37,38)23-7-5-16(12-30-23)26(27,28)29/h5,7-9,11-12,14-15,17-18H,4,6,10,13H2,1-3H3,(H,31,35)(H,32,36)/t15-,17+,18+/m1/s1
InChIKeyCAMMVRNDLPZWBQ-NJAFHUGGSA-N
MW630.74 g/mol
LogP4.45
Rot. Bonds8

About N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 10122019) has the molecular formula C26H29F3N4O5S3 and a molecular weight of 630.74 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
PubChem CID10122019
Molecular FormulaC26H29F3N4O5S3
Molecular Weight630.74 g/mol
Exact Mass630.13
IUPAC NameN-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C26H29F3N4O5S3/c1-14(2)10-18(32-25(36)22-11-21-20(40-22)8-9-39-21)24(35)31-17-6-4-15(3)33(13-19(17)34)41(37,38)23-7-5-16(12-30-23)26(27,28)29/h5,7-9,11-12,14-15,17-18H,4,6,10,13H2,1-3H3,(H,31,35)(H,32,36)/t15-,17+,18+/m1/s1
InChIKeyCAMMVRNDLPZWBQ-NJAFHUGGSA-N
XLogP4.45
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (CID 10122019) is N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is CC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
The InChIKey is CAMMVRNDLPZWBQ-NJAFHUGGSA-N. The full InChI is InChI=1S/C26H29F3N4O5S3/c1-14(2)10-18(32-25(36)22-11-21-20(40-22)8-9-39-21)24(35)31-17-6-4-15(3)33(13-19(17)34)41(37,38)23-7-5-16(12-30-23)26(27,28)29/h5,7-9,11-12,14-15,17-18H,4,6,10,13H2,1-3H3,(H,31,35)(H,32,36)/t15-,17+,18+/m1/s1.
What are the key properties of N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 630.74 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]amino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 10122019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).