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

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

2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole (PubChem CID 144710291) has the molecular formula C26H26N4O5S3 and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name	2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole
PubChem CID	144710291
Molecular Formula	C26H26N4O5S3
Molecular Weight	570.72 g/mol
Exact Mass	570.11
IUPAC Name	2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole
SMILES	COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)O)cc1)c1nc(-c2cccs2)cs1
InChI	InChI=1S/C26H26N4O5S3/c1-35-26(32)29-20(14-17-6-3-2-4-7-17)24(31)27-21(15-18-9-11-19(12-10-18)30-38(33)34)25-28-22(16-37-25)23-8-5-13-36-23/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34)/t20-,21-/m0/s1
InChIKey	MPPPHSVHPSBDHL-SFTDATJTSA-N
XLogP	4.79
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	570.72
LogP ≤ 5	4.79
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 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole?

The IUPAC name of 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole (CID 144710291) is 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole.

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

The canonical SMILES for 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)O)cc1)c1nc(-c2cccs2)cs1.

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

The InChIKey is MPPPHSVHPSBDHL-SFTDATJTSA-N. The full InChI is InChI=1S/C26H26N4O5S3/c1-35-26(32)29-20(14-17-6-3-2-4-7-17)24(31)27-21(15-18-9-11-19(12-10-18)30-38(33)34)25-28-22(16-37-25)23-8-5-13-36-23/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34)/t20-,21-/m0/s1.

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

2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole has a molecular weight of 570.72 g/mol, XLogP of 4.79, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 144710291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).