cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate

C22H26N4O4S — CID 90953386

IUPACcyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate
SMILESNC(=O)Nc1sc(-c2cccc(C=CC[C@H](N)C(=O)OC3CCCC3)c2)cc1C(N)=O
InChIInChI=1S/C22H26N4O4S/c23-17(21(28)30-15-8-1-2-9-15)10-4-6-13-5-3-7-14(11-13)18-12-16(19(24)27)20(31-18)26-22(25)29/h3-7,11-12,15,17H,1-2,8-10,23H2,(H2,24,27)(H3,25,26,29)/t17-/m0/s1
InChIKeyLUGWDEPEQYFKFL-KRWDZBQOSA-N
MW442.54 g/mol
LogP3.22
Rot. Bonds8

About cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate

cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate (PubChem CID 90953386) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate
PubChem CID90953386
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Namecyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate
SMILESNC(=O)Nc1sc(-c2cccc(C=CC[C@H](N)C(=O)OC3CCCC3)c2)cc1C(N)=O
InChIInChI=1S/C22H26N4O4S/c23-17(21(28)30-15-8-1-2-9-15)10-4-6-13-5-3-7-14(11-13)18-12-16(19(24)27)20(31-18)26-22(25)29/h3-7,11-12,15,17H,1-2,8-10,23H2,(H2,24,27)(H3,25,26,29)/t17-/m0/s1
InChIKeyLUGWDEPEQYFKFL-KRWDZBQOSA-N
XLogP3.22
TPSA150.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate?
The IUPAC name of cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate (CID 90953386) is cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate.
What is the SMILES notation for cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate?
The canonical SMILES for cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate is NC(=O)Nc1sc(-c2cccc(C=CC[C@H](N)C(=O)OC3CCCC3)c2)cc1C(N)=O.
What is the InChIKey of cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate?
The InChIKey is LUGWDEPEQYFKFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O4S/c23-17(21(28)30-15-8-1-2-9-15)10-4-6-13-5-3-7-14(11-13)18-12-16(19(24)27)20(31-18)26-22(25)29/h3-7,11-12,15,17H,1-2,8-10,23H2,(H2,24,27)(H3,25,26,29)/t17-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate?
cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate has a molecular weight of 442.54 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate is sourced from PubChem (CID 90953386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).