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]thiophene-2-carboxamide

C24H29F3N4O5S2 — CID 142087186

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]thiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccs1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C24H29F3N4O5S2/c1-14(2)11-18(30-23(34)20-5-4-10-37-20)22(33)29-17-8-6-15(3)31(13-19(17)32)38(35,36)21-9-7-16(12-28-21)24(25,26)27/h4-5,7,9-10,12,14-15,17-18H,6,8,11,13H2,1-3H3,(H,29,33)(H,30,34)/t15-,17+,18+/m1/s1
InChIKeyRZJWAQXLQWBKIE-NJAFHUGGSA-N
MW574.65 g/mol
LogP3.23
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]thiophene-2-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]thiophene-2-carboxamide (PubChem CID 142087186) has the molecular formula C24H29F3N4O5S2 and a molecular weight of 574.65 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]thiophene-2-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]thiophene-2-carboxamide
PubChem CID142087186
Molecular FormulaC24H29F3N4O5S2
Molecular Weight574.65 g/mol
Exact Mass574.15
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]thiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccs1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C24H29F3N4O5S2/c1-14(2)11-18(30-23(34)20-5-4-10-37-20)22(33)29-17-8-6-15(3)31(13-19(17)32)38(35,36)21-9-7-16(12-28-21)24(25,26)27/h4-5,7,9-10,12,14-15,17-18H,6,8,11,13H2,1-3H3,(H,29,33)(H,30,34)/t15-,17+,18+/m1/s1
InChIKeyRZJWAQXLQWBKIE-NJAFHUGGSA-N
XLogP3.23
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]thiophene-2-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]thiophene-2-carboxamide (CID 142087186) 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]thiophene-2-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]thiophene-2-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]thiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cccs1)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]thiophene-2-carboxamide?
The InChIKey is RZJWAQXLQWBKIE-NJAFHUGGSA-N. The full InChI is InChI=1S/C24H29F3N4O5S2/c1-14(2)11-18(30-23(34)20-5-4-10-37-20)22(33)29-17-8-6-15(3)31(13-19(17)32)38(35,36)21-9-7-16(12-28-21)24(25,26)27/h4-5,7,9-10,12,14-15,17-18H,6,8,11,13H2,1-3H3,(H,29,33)(H,30,34)/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]thiophene-2-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]thiophene-2-carboxamide has a molecular weight of 574.65 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]thiophene-2-carboxamide is sourced from PubChem (CID 142087186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).