2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole

About 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole

2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole (PubChem CID 146213392) has the molecular formula C25H29N4O5S2- and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name	2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole
PubChem CID	146213392
Molecular Formula	C25H29N4O5S2-
Molecular Weight	529.66 g/mol
Exact Mass	529.16
IUPAC Name	2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole
SMILES	COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=CCC(NS(=O)[O-])C=C1)c1csc(C2CC2)n1
InChI	InChI=1S/C25H30N4O5S2/c1-34-25(31)28-21(14-16-5-3-2-4-6-16)23(30)26-20(22-15-35-24(27-22)18-9-10-18)13-17-7-11-19(12-8-17)29-36(32)33/h2-8,11,15,18-21,29H,9-10,12-14H2,1H3,(H,26,30)(H,28,31)(H,32,33)/p-1/t19?,20-,21-/m0/s1
InChIKey	GKNSSZMCCJISOX-AKQSQHNNSA-M
XLogP	3.17
TPSA	132.48 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole?

The IUPAC name of 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole (CID 146213392) is 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole.

What is the SMILES notation for 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole?

The canonical SMILES for 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=CCC(NS(=O)[O-])C=C1)c1csc(C2CC2)n1.

What is the InChIKey of 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole?

The InChIKey is GKNSSZMCCJISOX-AKQSQHNNSA-M. The full InChI is InChI=1S/C25H30N4O5S2/c1-34-25(31)28-21(14-16-5-3-2-4-6-16)23(30)26-20(22-15-35-24(27-22)18-9-10-18)13-17-7-11-19(12-8-17)29-36(32)33/h2-8,11,15,18-21,29H,9-10,12-14H2,1H3,(H,26,30)(H,28,31)(H,32,33)/p-1/t19?,20-,21-/m0/s1.

What are the key properties of 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole?

2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole has a molecular weight of 529.66 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)cyclohexa-1,5-dien-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 146213392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).