(3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide

C103H134N24O12S5 — CID 161392460

IUPAC(3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide
SMILESCN[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)Nc1n[nH]c(C)c1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H38N6O3S.C27H38N6O3.C24H32N6O3S2.C21H26N6O3S2/c1-20(32-2)27(38)34-26(22-14-7-4-8-15-22)31(40)37-19-11-17-24(37)28(39)36-30-25(21-12-5-3-6-13-21)35-29(41-30)23-16-9-10-18-33-23;1-17-22(19-11-6-4-7-12-19)24(32-31-17)30-26(35)21-15-10-16-33(21)27(36)23(20-13-8-5-9-14-20)29-25(34)18(2)28-3;1-15(25-2)21(31)26-20(17-11-7-4-8-12-17)24(33)30-14-34-13-18(30)22(32)27-23-19(28-29-35-23)16-9-5-3-6-10-16;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/h3,5-6,9-10,12-13,16,18,20,22,24,26,32H,4,7-8,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39);4,6-7,11-12,18,20-21,23,28H,5,8-10,13-16H2,1-3H3,(H,29,34)(H2,30,31,32,35);3,5-6,9-10,15,17-18,20,25H,4,7-8,11-14H2,1-2H3,(H,26,31)(H,27,32);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t20-,24-,26-;18-,21-,23-;15-,18-,20-;12-,14?,15-,16-/m0000/s1
InChIKeyVTDWQTPQJGBVGR-SOHLAQOTSA-N
MW2060.70 g/mol
LogP11.87
Rot. Bonds31

About (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide

(3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide (PubChem CID 161392460) has the molecular formula C103H134N24O12S5 and a molecular weight of 2060.70 g/mol. Its IUPAC name is (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide
PubChem CID161392460
Molecular FormulaC103H134N24O12S5
Molecular Weight2060.70 g/mol
Exact Mass2058.92
IUPAC Name(3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide
SMILESCN[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)Nc1n[nH]c(C)c1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H38N6O3S.C27H38N6O3.C24H32N6O3S2.C21H26N6O3S2/c1-20(32-2)27(38)34-26(22-14-7-4-8-15-22)31(40)37-19-11-17-24(37)28(39)36-30-25(21-12-5-3-6-13-21)35-29(41-30)23-16-9-10-18-33-23;1-17-22(19-11-6-4-7-12-19)24(32-31-17)30-26(35)21-15-10-16-33(21)27(36)23(20-13-8-5-9-14-20)29-25(34)18(2)28-3;1-15(25-2)21(31)26-20(17-11-7-4-8-12-17)24(33)30-14-34-13-18(30)22(32)27-23-19(28-29-35-23)16-9-5-3-6-10-16;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/h3,5-6,9-10,12-13,16,18,20,22,24,26,32H,4,7-8,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39);4,6-7,11-12,18,20-21,23,28H,5,8-10,13-16H2,1-3H3,(H,29,34)(H2,30,31,32,35);3,5-6,9-10,15,17-18,20,25H,4,7-8,11-14H2,1-2H3,(H,26,31)(H,27,32);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t20-,24-,26-;18-,21-,23-;15-,18-,20-;12-,14?,15-,16-/m0000/s1
InChIKeyVTDWQTPQJGBVGR-SOHLAQOTSA-N
XLogP11.87
TPSA468.18 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002060.70
LogP ≤ 511.87
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911845
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911897
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 126658135
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 78128141
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911772
(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 58911778
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911822
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58208772
ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 58911747
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-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)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 167607569
(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 46940837
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 159159531

Frequently Asked Questions

What is the IUPAC name of (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide (CID 161392460) is (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide is 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)Nc1n[nH]c(C)c1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is VTDWQTPQJGBVGR-SOHLAQOTSA-N. The full InChI is InChI=1S/C31H38N6O3S.C27H38N6O3.C24H32N6O3S2.C21H26N6O3S2/c1-20(32-2)27(38)34-26(22-14-7-4-8-15-22)31(40)37-19-11-17-24(37)28(39)36-30-25(21-12-5-3-6-13-21)35-29(41-30)23-16-9-10-18-33-23;1-17-22(19-11-6-4-7-12-19)24(32-31-17)30-26(35)21-15-10-16-33(21)27(36)23(20-13-8-5-9-14-20)29-25(34)18(2)28-3;1-15(25-2)21(31)26-20(17-11-7-4-8-12-17)24(33)30-14-34-13-18(30)22(32)27-23-19(28-29-35-23)16-9-5-3-6-10-16;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/h3,5-6,9-10,12-13,16,18,20,22,24,26,32H,4,7-8,11,14-15,17,19H2,1-2H3,(H,34,38)(H,36,39);4,6-7,11-12,18,20-21,23,28H,5,8-10,13-16H2,1-3H3,(H,29,34)(H2,30,31,32,35);3,5-6,9-10,15,17-18,20,25H,4,7-8,11-14H2,1-2H3,(H,26,31)(H,27,32);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t20-,24-,26-;18-,21-,23-;15-,18-,20-;12-,14?,15-,16-/m0000/s1.
What are the key properties of (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide?
(3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 2060.70 g/mol, XLogP of 11.87, 31 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aS)-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 161392460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).