cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate

C24H32N4O4S — CID 24946973

IUPACcyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1cccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c1)C(=O)OC1CCCC1
InChIInChI=1S/C24H32N4O4S/c1-14(2)10-19(23(30)32-17-8-3-4-9-17)27-13-15-6-5-7-16(11-15)20-12-18(21(25)29)22(33-20)28-24(26)31/h5-7,11-12,14,17,19,27H,3-4,8-10,13H2,1-2H3,(H2,25,29)(H3,26,28,31)/t19-/m0/s1
InChIKeyQVPGQSHNWZYMAW-IBGZPJMESA-N
MW472.61 g/mol
LogP3.99
Rot. Bonds10

About cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate

cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate (PubChem CID 24946973) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate
PubChem CID24946973
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Namecyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1cccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c1)C(=O)OC1CCCC1
InChIInChI=1S/C24H32N4O4S/c1-14(2)10-19(23(30)32-17-8-3-4-9-17)27-13-15-6-5-7-16(11-15)20-12-18(21(25)29)22(33-20)28-24(26)31/h5-7,11-12,14,17,19,27H,3-4,8-10,13H2,1-2H3,(H2,25,29)(H3,26,28,31)/t19-/m0/s1
InChIKeyQVPGQSHNWZYMAW-IBGZPJMESA-N
XLogP3.99
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate (CID 24946973) is cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate is CC(C)C[C@H](NCc1cccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate?
The InChIKey is QVPGQSHNWZYMAW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-14(2)10-19(23(30)32-17-8-3-4-9-17)27-13-15-6-5-7-16(11-15)20-12-18(21(25)29)22(33-20)28-24(26)31/h5-7,11-12,14,17,19,27H,3-4,8-10,13H2,1-2H3,(H2,25,29)(H3,26,28,31)/t19-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate?
cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate has a molecular weight of 472.61 g/mol, XLogP of 3.99, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 24946973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).