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

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

4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole (PubChem CID 134174104) has the molecular formula C26H28N4O5S3 and a molecular weight of 572.73 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name	4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole
PubChem CID	134174104
Molecular Formula	C26H28N4O5S3
Molecular Weight	572.73 g/mol
Exact Mass	572.12
IUPAC Name	4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole
SMILES	COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1C=CC(NS(=O)O)=CC1)c1csc(-c2cccs2)n1
InChI	InChI=1S/C26H28N4O5S3/c1-35-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(14-18-9-11-19(12-10-18)30-38(33)34)22-16-37-25(28-22)23-8-5-13-36-23/h2-9,11-13,16,18,20-21,30H,10,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34)/t18?,20-,21-/m0/s1
InChIKey	QTSLMMWOUFKPJM-LLQWEQGGSA-N
XLogP	4.57
TPSA	129.65 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
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 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole?

The IUPAC name of 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole (CID 134174104) is 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole.

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

The canonical SMILES for 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1C=CC(NS(=O)O)=CC1)c1csc(-c2cccs2)n1.

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

The InChIKey is QTSLMMWOUFKPJM-LLQWEQGGSA-N. The full InChI is InChI=1S/C26H28N4O5S3/c1-35-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(14-18-9-11-19(12-10-18)30-38(33)34)22-16-37-25(28-22)23-8-5-13-36-23/h2-9,11-13,16,18,20-21,30H,10,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34)/t18?,20-,21-/m0/s1.

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

4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole has a molecular weight of 572.73 g/mol, XLogP of 4.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)cyclohexa-2,4-dien-1-yl]ethyl]-2-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 134174104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).