(3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C89H118N24O12S5 — CID 158590586

IUPAC(3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)NC1CCC[C@H]2SC[C@@H](C(=O)Nc3snnc3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C25H34N6O3S.C22H30N6O3S.C21H26N6O3S2.C21H28N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17;1-13(2)17(24-19(29)14(3)23-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-32-21)15-9-6-5-7-10-15;1-12(22-2)18(28)23-14-9-6-10-16-27(21(14)30)15(11-31-16)19(29)24-20-17(25-26-32-20)13-7-4-3-5-8-13;1-12(2)16(23-18(28)13(3)22)21(30)27-11-7-10-15(27)19(29)24-20-17(25-26-31-20)14-8-5-4-6-9-14/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29);4-6,8-9,12-13,15-16H,7,10-11,22H2,1-3H3,(H,23,28)(H,24,29)/t16-,19-,21-;14-,16-,17-;12-,14?,15-,16+;13-,15-,16-/m0000/s1
InChIKeyHUJYAGLNTOHEIR-DNXIUQEZSA-N
MW1876.41 g/mol
LogP8.00
Rot. Bonds29

About (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 158590586) has the molecular formula C89H118N24O12S5 and a molecular weight of 1876.41 g/mol. Its IUPAC name is (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID158590586
Molecular FormulaC89H118N24O12S5
Molecular Weight1876.41 g/mol
Exact Mass1874.80
IUPAC Name(3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)NC1CCC[C@H]2SC[C@@H](C(=O)Nc3snnc3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C25H34N6O3S.C22H30N6O3S.C21H26N6O3S2.C21H28N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17;1-13(2)17(24-19(29)14(3)23-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-32-21)15-9-6-5-7-10-15;1-12(22-2)18(28)23-14-9-6-10-16-27(21(14)30)15(11-31-16)19(29)24-20-17(25-26-32-20)13-7-4-3-5-8-13;1-12(2)16(23-18(28)13(3)22)21(30)27-11-7-10-15(27)19(29)24-20-17(25-26-31-20)14-8-5-4-6-9-14/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29);4-6,8-9,12-13,15-16H,7,10-11,22H2,1-3H3,(H,23,28)(H,24,29)/t16-,19-,21-;14-,16-,17-;12-,14?,15-,16+;13-,15-,16-/m0000/s1
InChIKeyHUJYAGLNTOHEIR-DNXIUQEZSA-N
XLogP8.00
TPSA479.27 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001876.41
LogP ≤ 58.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 158590586) is (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)NC1CCC[C@H]2SC[C@@H](C(=O)Nc3snnc3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is HUJYAGLNTOHEIR-DNXIUQEZSA-N. The full InChI is InChI=1S/C25H34N6O3S.C22H30N6O3S.C21H26N6O3S2.C21H28N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17;1-13(2)17(24-19(29)14(3)23-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-32-21)15-9-6-5-7-10-15;1-12(22-2)18(28)23-14-9-6-10-16-27(21(14)30)15(11-31-16)19(29)24-20-17(25-26-32-20)13-7-4-3-5-8-13;1-12(2)16(23-18(28)13(3)22)21(30)27-11-7-10-15(27)19(29)24-20-17(25-26-31-20)14-8-5-4-6-9-14/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29);4-6,8-9,12-13,15-16H,7,10-11,22H2,1-3H3,(H,23,28)(H,24,29)/t16-,19-,21-;14-,16-,17-;12-,14?,15-,16+;13-,15-,16-/m0000/s1.
What are the key properties of (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 1876.41 g/mol, XLogP of 8.00, 29 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158590586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).