(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid

C25H34N4O4S — CID 67370582

IUPAC(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(CCc1cccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c1)C1CCCC1
InChIInChI=1S/C25H34N4O4S/c1-15(2)12-20(24(31)32)29(18-8-3-4-9-18)11-10-16-6-5-7-17(13-16)21-14-19(22(26)30)23(34-21)28-25(27)33/h5-7,13-15,18,20H,3-4,8-12H2,1-2H3,(H2,26,30)(H,31,32)(H3,27,28,33)/t20-/m0/s1
InChIKeyZZGVSQMYGGVSNS-FQEVSTJZSA-N
MW486.64 g/mol
LogP4.29
Rot. Bonds11

About (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid

(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid (PubChem CID 67370582) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid
PubChem CID67370582
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(CCc1cccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c1)C1CCCC1
InChIInChI=1S/C25H34N4O4S/c1-15(2)12-20(24(31)32)29(18-8-3-4-9-18)11-10-16-6-5-7-17(13-16)21-14-19(22(26)30)23(34-21)28-25(27)33/h5-7,13-15,18,20H,3-4,8-12H2,1-2H3,(H2,26,30)(H,31,32)(H3,27,28,33)/t20-/m0/s1
InChIKeyZZGVSQMYGGVSNS-FQEVSTJZSA-N
XLogP4.29
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid
CID 67346444
cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate
CID 24946973
(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid
CID 67372536
cyclopentyl (2R)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]methylamino]-4-methylpentanoate
CID 67370415
cyclopentyl (2R)-2-[5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentylamino]-4-methylpentanoate
CID 67346031
(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid
CID 59273159
2-(carbamoylamino)-5-[4-(methylaminomethyl)phenyl]thiophene-3-carboxamide
CID 44560752
cyclopentyl (2R)-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59243601
2-[[2-(cyclopentylamino)acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 9169110
2-(carbamoylamino)-5-[4-[(cyclopropylamino)methyl]phenyl]thiophene-3-carboxamide
CID 68715173
cyclopentyl (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-chlorophenyl]prop-2-enylamino]-4-methylpentanoate
CID 67372360
cyclopentyl (2S)-2-amino-5-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]pent-4-enoate
CID 90953386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid (CID 67370582) is (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(CCc1cccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c1)C1CCCC1.
What is the InChIKey of (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid?
The InChIKey is ZZGVSQMYGGVSNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-15(2)12-20(24(31)32)29(18-8-3-4-9-18)11-10-16-6-5-7-17(13-16)21-14-19(22(26)30)23(34-21)28-25(27)33/h5-7,13-15,18,20H,3-4,8-12H2,1-2H3,(H2,26,30)(H,31,32)(H3,27,28,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid?
(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid has a molecular weight of 486.64 g/mol, XLogP of 4.29, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid is sourced from PubChem (CID 67370582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).