N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C27H39F3N6O7S — CID 44536341

IUPACN-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)N2CCNCC2)C(=O)CN1S(=O)(=O)c1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N6O5S.C2HF3O2/c1-18-9-10-20(22(32)17-31(18)37(35,36)23-8-4-5-11-27-23)28-24(33)21(16-19-6-2-3-7-19)29-25(34)30-14-12-26-13-15-30;3-2(4,5)1(6)7/h4-5,8,11,18-21,26H,2-3,6-7,9-10,12-17H2,1H3,(H,28,33)(H,29,34);(H,6,7)/t18-,20+,21+;/m1./s1
InChIKeySSLZWLNRYQPXSB-YAFGAGFVSA-N
MW648.71 g/mol
LogP1.51
Rot. Bonds7

About N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536341) has the molecular formula C27H39F3N6O7S and a molecular weight of 648.71 g/mol. Its IUPAC name is N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44536341
Molecular FormulaC27H39F3N6O7S
Molecular Weight648.71 g/mol
Exact Mass648.26
IUPAC NameN-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)N2CCNCC2)C(=O)CN1S(=O)(=O)c1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N6O5S.C2HF3O2/c1-18-9-10-20(22(32)17-31(18)37(35,36)23-8-4-5-11-27-23)28-24(33)21(16-19-6-2-3-7-19)29-25(34)30-14-12-26-13-15-30;3-2(4,5)1(6)7/h4-5,8,11,18-21,26H,2-3,6-7,9-10,12-17H2,1H3,(H,28,33)(H,29,34);(H,6,7)/t18-,20+,21+;/m1./s1
InChIKeySSLZWLNRYQPXSB-YAFGAGFVSA-N
XLogP1.51
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.71
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 44536341) is N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)N2CCNCC2)C(=O)CN1S(=O)(=O)c1ccccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SSLZWLNRYQPXSB-YAFGAGFVSA-N. The full InChI is InChI=1S/C25H38N6O5S.C2HF3O2/c1-18-9-10-20(22(32)17-31(18)37(35,36)23-8-4-5-11-27-23)28-24(33)21(16-19-6-2-3-7-19)29-25(34)30-14-12-26-13-15-30;3-2(4,5)1(6)7/h4-5,8,11,18-21,26H,2-3,6-7,9-10,12-17H2,1H3,(H,28,33)(H,29,34);(H,6,7)/t18-,20+,21+;/m1./s1.
What are the key properties of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 648.71 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).