Question 1

What is the IUPAC name of (2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?

Accepted Answer

The IUPAC name of (2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 158194476) is (2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Question 2

What is the SMILES notation for (2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?

Accepted Answer

The canonical SMILES for (2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)c1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-n2ccnc2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N(S(C)(=O)=O)S(C)(=O)=O)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1snnc1-c1ccccc1)C1CCCCC1.

Question 3

What is the InChIKey of (2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?

Accepted Answer

The InChIKey is GAEBWAHQADLCHL-JMEKZNHXSA-N. The full InChI is InChI=1S/C29H37N7O3S.C28H40N6O7S3.C26H36N6O3S.C25H36N6O2S/c1-19(30-2)25(37)32-24(21-12-7-4-8-13-21)28(39)36-16-9-14-22(36)26(38)34-27-23(20-10-5-3-6-11-20)33-29(40-27)35-17-15-31-18-35;1-18(29-2)24(35)30-23(20-14-9-6-10-15-20)27(37)33-17-11-16-21(33)25(36)32-26-22(19-12-7-5-8-13-19)31-28(42-26)34(43(3,38)39)44(4,40)41;1-17(27-2)23(33)28-21(18-11-6-4-7-12-18)25(35)32-16-10-15-20(32)24(34)31(3)26-22(29-30-36-26)19-13-8-5-9-14-19;1-17(26-2)23(32)28-22(19-12-7-4-8-13-19)25(33)31-15-9-14-20(31)16-27-24-21(29-30-34-24)18-10-5-3-6-11-18/h3,5-6,10-11,15,17-19,21-22,24,30H,4,7-9,12-14,16H2,1-2H3,(H,32,37)(H,34,38);5,7-8,12-13,18,20-21,23,29H,6,9-11,14-17H2,1-4H3,(H,30,35)(H,32,36);5,8-9,13-14,17-18,20-21,27H,4,6-7,10-12,15-16H2,1-3H3,(H,28,33);3,5-6,10-11,17,19-20,22,26-27H,4,7-9,12-16H2,1-2H3,(H,28,32)/t19-,22-,24-;18-,21-,23-;17-,20-,21-;17-,20-,22-/m0000/s1.

Question 4

What are the key properties of (2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?

Accepted Answer

(2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 2229.94 g/mol, XLogP of 11.85, 37 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 158194476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID	158194476
Molecular Formula	C108H149N25O15S6
Molecular Weight	2229.94 g/mol
Exact Mass	2228.00
IUPAC Name	(2S)-N-[2-[bis(methylsulfonyl)amino]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[(4-phenylthiadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILES	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)c1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-n2ccnc2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N(S(C)(=O)=O)S(C)(=O)=O)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1snnc1-c1ccccc1)C1CCCCC1
InChI	InChI=1S/C29H37N7O3S.C28H40N6O7S3.C26H36N6O3S.C25H36N6O2S/c1-19(30-2)25(37)32-24(21-12-7-4-8-13-21)28(39)36-16-9-14-22(36)26(38)34-27-23(20-10-5-3-6-11-20)33-29(40-27)35-17-15-31-18-35;1-18(29-2)24(35)30-23(20-14-9-6-10-15-20)27(37)33-17-11-16-21(33)25(36)32-26-22(19-12-7-5-8-13-19)31-28(42-26)34(43(3,38)39)44(4,40)41;1-17(27-2)23(33)28-21(18-11-6-4-7-12-18)25(35)32-16-10-15-20(32)24(34)31(3)26-22(29-30-36-26)19-13-8-5-9-14-19;1-17(26-2)23(32)28-22(19-12-7-4-8-13-19)25(33)31-15-9-14-20(31)16-27-24-21(29-30-34-24)18-10-5-3-6-11-18/h3,5-6,10-11,15,17-19,21-22,24,30H,4,7-9,12-14,16H2,1-2H3,(H,32,37)(H,34,38);5,7-8,12-13,18,20-21,23,29H,6,9-11,14-17H2,1-4H3,(H,30,35)(H,32,36);5,8-9,13-14,17-18,20-21,27H,4,6-7,10-12,15-16H2,1-3H3,(H,28,33);3,5-6,10-11,17,19-20,22,26-27H,4,7-9,12-16H2,1-2H3,(H,28,32)/t19-,22-,24-;18-,21-,23-;17-,20-,21-;17-,20-,22-/m0000/s1
InChIKey	GAEBWAHQADLCHL-JMEKZNHXSA-N
XLogP	11.85
TPSA	502.98 Å²
H-Bond Donors	11
H-Bond Acceptors	32
Rotatable Bonds	37
Heavy Atoms	154
Complexity	—

Rule	Value
MW ≤ 500	2229.94
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Molecular Properties

Lipinski Rule of Five

Related Compounds

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