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

C26H34N4O7S — CID 59243611

IUPACcyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C26H34N4O7S/c1-26(2,3)37-25(34)29-19(23(32)36-17-6-4-5-7-17)12-13-35-16-10-8-15(9-11-16)20-14-18(21(27)31)22(38-20)30-24(28)33/h8-11,14,17,19H,4-7,12-13H2,1-3H3,(H2,27,31)(H,29,34)(H3,28,30,33)/t19-/m1/s1
InChIKeyNTRCIEGFQFCTLE-LJQANCHMSA-N
MW546.65 g/mol
LogP4.15
Rot. Bonds10

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

cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 59243611) has the molecular formula C26H34N4O7S and a molecular weight of 546.65 g/mol. Its IUPAC name is cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID59243611
Molecular FormulaC26H34N4O7S
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Namecyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C26H34N4O7S/c1-26(2,3)37-25(34)29-19(23(32)36-17-6-4-5-7-17)12-13-35-16-10-8-15(9-11-16)20-14-18(21(27)31)22(38-20)30-24(28)33/h8-11,14,17,19H,4-7,12-13H2,1-3H3,(H2,27,31)(H,29,34)(H3,28,30,33)/t19-/m1/s1
InChIKeyNTRCIEGFQFCTLE-LJQANCHMSA-N
XLogP4.15
TPSA172.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59243601
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-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate
CID 67415740
cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate
CID 67370415
cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate
CID 90953386
cyclopentyl (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-chlorophenyl]prop-2-enylamino]-4-methylpentanoate
CID 67372360
CID 89270420
CID 89270420
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
2-(carbamoylamino)-5-[4-(2-morpholin-4-ylethoxy)phenyl]thiophene-3-carboxamide
CID 10221992
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
2-[[2-(cyclopentylamino)acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 9169110

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 59243611) is cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@H](CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is NTRCIEGFQFCTLE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34N4O7S/c1-26(2,3)37-25(34)29-19(23(32)36-17-6-4-5-7-17)12-13-35-16-10-8-15(9-11-16)20-14-18(21(27)31)22(38-20)30-24(28)33/h8-11,14,17,19H,4-7,12-13H2,1-3H3,(H2,27,31)(H,29,34)(H3,28,30,33)/t19-/m1/s1.
What are the key properties of cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 546.65 g/mol, XLogP of 4.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 59243611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).