cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C27H36N4O6S — CID 59243601

IUPACcyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C27H36N4O6S/c1-27(2,3)37-26(35)30-20(24(33)36-18-8-4-5-9-18)10-6-7-16-11-13-17(14-12-16)21-15-19(22(28)32)23(38-21)31-25(29)34/h11-15,18,20H,4-10H2,1-3H3,(H2,28,32)(H,30,35)(H3,29,31,34)/t20-/m1/s1
InChIKeyJGAYJXZUQNMODM-HXUWFJFHSA-N
MW544.67 g/mol
LogP4.71
Rot. Bonds10

About cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 59243601) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID59243601
Molecular FormulaC27H36N4O6S
Molecular Weight544.67 g/mol
Exact Mass544.24
IUPAC Namecyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C27H36N4O6S/c1-27(2,3)37-26(35)30-20(24(33)36-18-8-4-5-9-18)10-6-7-16-11-13-17(14-12-16)21-15-19(22(28)32)23(38-21)31-25(29)34/h11-15,18,20H,4-10H2,1-3H3,(H2,28,32)(H,30,35)(H3,29,31,34)/t20-/m1/s1
InChIKeyJGAYJXZUQNMODM-HXUWFJFHSA-N
XLogP4.71
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59243611
cyclopentyl (E,2S)-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 58150167
cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate
CID 67346031
cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate
CID 67370415
CID 89270420
CID 89270420
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
methyl (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
cyclopentyl (E)-2-amino-5-[3-[4-carbamoyl-5-(methylamino)thiophen-2-yl]phenyl]pent-4-enoate
CID 143881387
5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51340780
(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 59243601) is cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@H](CCCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is JGAYJXZUQNMODM-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-27(2,3)37-26(35)30-20(24(33)36-18-8-4-5-9-18)10-6-7-16-11-13-17(14-12-16)21-15-19(22(28)32)23(38-21)31-25(29)34/h11-15,18,20H,4-10H2,1-3H3,(H2,28,32)(H,30,35)(H3,29,31,34)/t20-/m1/s1.
What are the key properties of cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 544.67 g/mol, XLogP of 4.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 59243601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).