cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate

C25H34N4O4S — CID 67370415

IUPACcyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate
SMILESCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1CN[C@H](CC(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C25H34N4O4S/c1-14(2)10-20(24(31)33-18-6-4-5-7-18)28-13-17-9-8-16(11-15(17)3)21-12-19(22(26)30)23(34-21)29-25(27)32/h8-9,11-12,14,18,20,28H,4-7,10,13H2,1-3H3,(H2,26,30)(H3,27,29,32)/t20-/m1/s1
InChIKeyLKFVCFVQUUVBCU-HXUWFJFHSA-N
MW486.64 g/mol
LogP4.30
Rot. Bonds10

About cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate

cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate (PubChem CID 67370415) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate
PubChem CID67370415
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Namecyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate
SMILESCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1CN[C@H](CC(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C25H34N4O4S/c1-14(2)10-20(24(31)33-18-6-4-5-7-18)28-13-17-9-8-16(11-15(17)3)21-12-19(22(26)30)23(34-21)29-25(27)32/h8-9,11-12,14,18,20,28H,4-7,10,13H2,1-3H3,(H2,26,30)(H3,27,29,32)/t20-/m1/s1
InChIKeyLKFVCFVQUUVBCU-HXUWFJFHSA-N
XLogP4.30
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate (CID 67370415) is cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate is Cc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1CN[C@H](CC(C)C)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate?
The InChIKey is LKFVCFVQUUVBCU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-14(2)10-20(24(31)33-18-6-4-5-7-18)28-13-17-9-8-16(11-15(17)3)21-12-19(22(26)30)23(34-21)29-25(27)32/h8-9,11-12,14,18,20,28H,4-7,10,13H2,1-3H3,(H2,26,30)(H3,27,29,32)/t20-/m1/s1.
What are the key properties of cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate?
cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate has a molecular weight of 486.64 g/mol, XLogP of 4.30, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 67370415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).