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

C25H29F3N4O5S2 — CID 134173954

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

2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]ethyl]-4-(3,3,3-trifluoropropyl)-1,3-thiazole (PubChem CID 134173954) has the molecular formula C25H29F3N4O5S2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]ethyl]-4-(3,3,3-trifluoropropyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]ethyl]-4-(3,3,3-trifluoropropyl)-1,3-thiazole
• PubChem CID: 134173954
• Molecular Formula: C25H29F3N4O5S2
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.15
• IUPAC Name: 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]ethyl]-4-(3,3,3-trifluoropropyl)-1,3-thiazole
• SMILES: COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=CCC(NS(=O)O)C=C1)c1nc(CCC(F)(F)F)cs1
• InChI: InChI=1S/C25H29F3N4O5S2/c1-37-24(34)31-20(13-16-5-3-2-4-6-16)22(33)30-21(14-17-7-9-18(10-8-17)32-39(35)36)23-29-19(15-38-23)11-12-25(26,27)28/h2-9,15,18,20-21,32H,10-14H2,1H3,(H,30,33)(H,31,34)(H,35,36)/t18?,20-,21-/m0/s1
• InChIKey: KKWSIJGQZKYHLR-LLQWEQGGSA-N
• XLogP: 4.13
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]ethyl]-4-(3,3,3-trifluoropropyl)-1,3-thiazole (CID 134173954) is 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]ethyl]-4-(3,3,3-trifluoropropyl)-1,3-thiazole.

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

The canonical SMILES for 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]ethyl]-4-(3,3,3-trifluoropropyl)-1,3-thiazole is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=CCC(NS(=O)O)C=C1)c1nc(CCC(F)(F)F)cs1.

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

The InChIKey is KKWSIJGQZKYHLR-LLQWEQGGSA-N. The full InChI is InChI=1S/C25H29F3N4O5S2/c1-37-24(34)31-20(13-16-5-3-2-4-6-16)22(33)30-21(14-17-7-9-18(10-8-17)32-39(35)36)23-29-19(15-38-23)11-12-25(26,27)28/h2-9,15,18,20-21,32H,10-14H2,1H3,(H,30,33)(H,31,34)(H,35,36)/t18?,20-,21-/m0/s1.

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

2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]ethyl]-4-(3,3,3-trifluoropropyl)-1,3-thiazole has a molecular weight of 586.66 g/mol, XLogP of 4.13, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]ethyl]-4-(3,3,3-trifluoropropyl)-1,3-thiazole is sourced from PubChem (CID 134173954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).