N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide

C29H43F2N5O2S — CID 135294534

IUPACN-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CCC(N(C=C)CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2cc(C(C)=O)cs2)C1
InChIInChI=1S/C29H43F2N5O2S/c1-6-35(23-7-8-24(16-23)36(20(5)32)27(33)18(2)3)14-11-25(26-15-22(17-39-26)19(4)37)34-28(38)21-9-12-29(30,31)13-10-21/h6,15,17-18,21,23-25,32-33H,1,7-14,16H2,2-5H3,(H,34,38)/b32-20+,33-27+/t23?,24?,25-/m0/s1
InChIKeyPHXYPEWBHTVZSR-NGTHKBDNSA-N
MW563.76 g/mol
LogP6.62
Rot. Bonds11

About N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 135294534) has the molecular formula C29H43F2N5O2S and a molecular weight of 563.76 g/mol. Its IUPAC name is N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID135294534
Molecular FormulaC29H43F2N5O2S
Molecular Weight563.76 g/mol
Exact Mass563.31
IUPAC NameN-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CCC(N(C=C)CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2cc(C(C)=O)cs2)C1
InChIInChI=1S/C29H43F2N5O2S/c1-6-35(23-7-8-24(16-23)36(20(5)32)27(33)18(2)3)14-11-25(26-15-22(17-39-26)19(4)37)34-28(38)21-9-12-29(30,31)13-10-21/h6,15,17-18,21,23-25,32-33H,1,7-14,16H2,2-5H3,(H,34,38)/b32-20+,33-27+/t23?,24?,25-/m0/s1
InChIKeyPHXYPEWBHTVZSR-NGTHKBDNSA-N
XLogP6.62
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide (CID 135294534) is N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide is [H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CCC(N(C=C)CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2cc(C(C)=O)cs2)C1.
What is the InChIKey of N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is PHXYPEWBHTVZSR-NGTHKBDNSA-N. The full InChI is InChI=1S/C29H43F2N5O2S/c1-6-35(23-7-8-24(16-23)36(20(5)32)27(33)18(2)3)14-11-25(26-15-22(17-39-26)19(4)37)34-28(38)21-9-12-29(30,31)13-10-21/h6,15,17-18,21,23-25,32-33H,1,7-14,16H2,2-5H3,(H,34,38)/b32-20+,33-27+/t23?,24?,25-/m0/s1.
What are the key properties of N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 563.76 g/mol, XLogP of 6.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-acetylthiophen-2-yl)-3-[[3-[ethanimidoyl(2-methylpropanimidoyl)amino]cyclopentyl]-ethenylamino]propyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 135294534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).