N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide

C21H21ClFN3O5S — CID 7050097

IUPACN-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C21H21ClFN3O5S/c22-13-6-10(3-4-14(13)23)20(30)25-15-7-11(8-17(27)18(15)28)21(31)26-16(19(24)29)9-12-2-1-5-32-12/h1-7,15-18,27-28H,8-9H2,(H2,24,29)(H,25,30)(H,26,31)/t15-,16+,17-,18-/m1/s1
InChIKeySRMNPUQVDHQHKR-XMTFNYHQSA-N
MW481.93 g/mol
LogP0.90
Rot. Bonds7

About N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide

N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide (PubChem CID 7050097) has the molecular formula C21H21ClFN3O5S and a molecular weight of 481.93 g/mol. Its IUPAC name is N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
PubChem CID7050097
Molecular FormulaC21H21ClFN3O5S
Molecular Weight481.93 g/mol
Exact Mass481.09
IUPAC NameN-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C21H21ClFN3O5S/c22-13-6-10(3-4-14(13)23)20(30)25-15-7-11(8-17(27)18(15)28)21(31)26-16(19(24)29)9-12-2-1-5-32-12/h1-7,15-18,27-28H,8-9H2,(H2,24,29)(H,25,30)(H,26,31)/t15-,16+,17-,18-/m1/s1
InChIKeySRMNPUQVDHQHKR-XMTFNYHQSA-N
XLogP0.90
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide (CID 7050097) is N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide is NC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide?
The InChIKey is SRMNPUQVDHQHKR-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H21ClFN3O5S/c22-13-6-10(3-4-14(13)23)20(30)25-15-7-11(8-17(27)18(15)28)21(31)26-16(19(24)29)9-12-2-1-5-32-12/h1-7,15-18,27-28H,8-9H2,(H2,24,29)(H,25,30)(H,26,31)/t15-,16+,17-,18-/m1/s1.
What are the key properties of N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide?
N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide has a molecular weight of 481.93 g/mol, XLogP of 0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R)-3-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 7050097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).