ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C107H112N17O17S9- — CID 160862315

About ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 160862315) has the molecular formula C107H112N17O17S9- and a molecular weight of 2196.78 g/mol. Its IUPAC name is ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 160862315
• Molecular Formula: C107H112N17O17S9-
• Molecular Weight: 2196.78 g/mol
• Exact Mass: 2194.59
• IUPAC Name: ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC.CN.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)[O-])cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
• InChI: InChI=1S/C26H26N4O6S3.C26H24N4O5S2.2C26H26N4O3S2.C2H6.CH5N/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35;1-35-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(14-18-9-11-19(12-10-18)30(33)34)22-16-37-25(28-22)23-8-5-13-36-23;2*1-33-26(32)30-21(15-17-6-3-2-4-7-17)24(31)28-20(14-18-9-11-19(27)12-10-18)22-16-35-25(29-22)23-8-5-13-34-23;2*1-2/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35);2-13,16,20-21H,14-15H2,1H3,(H,27,31)(H,29,32);2*2-13,16,20-21H,14-15,27H2,1H3,(H,28,31)(H,30,32);1-2H3;2H2,1H3/p-1/t4*20-,21-;;/m0000../s1
• InChIKey: SKQMUNJIRXNPJC-YYKQAJRVSA-M
• XLogP: 19.50
• TPSA: 511.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 39
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.78
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 160862315) is ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC.CN.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)[O-])cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.

What is the InChIKey of ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is SKQMUNJIRXNPJC-YYKQAJRVSA-M. The full InChI is InChI=1S/C26H26N4O6S3.C26H24N4O5S2.2C26H26N4O3S2.C2H6.CH5N/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35;1-35-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(14-18-9-11-19(12-10-18)30(33)34)22-16-37-25(28-22)23-8-5-13-36-23;2*1-33-26(32)30-21(15-17-6-3-2-4-7-17)24(31)28-20(14-18-9-11-19(27)12-10-18)22-16-35-25(29-22)23-8-5-13-34-23;2*1-2/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35);2-13,16,20-21H,14-15H2,1H3,(H,27,31)(H,29,32);2*2-13,16,20-21H,14-15,27H2,1H3,(H,28,31)(H,30,32);1-2H3;2H2,1H3/p-1/t4*20-,21-;;/m0000../s1.

What are the key properties of ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 2196.78 g/mol, XLogP of 19.50, 39 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 160862315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).