(2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C75H96N14O7S2 — CID 171604571

About (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171604571) has the molecular formula C75H96N14O7S2 and a molecular weight of 1369.82 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171604571
• Molecular Formula: C75H96N14O7S2
• Molecular Weight: 1369.82 g/mol
• Exact Mass: 1368.70
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOC2CCN(C(=O)c3nc(N4CCCc5c4nnc(Nc4nc6ccccc6s4)c5C)ccc3-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN4CCCC4)(C6)C5)c3C)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C75H96N14O7S2/c1-46-54-15-14-29-87(66(54)84-83-65(46)82-70-79-57-16-10-11-17-59(57)98-70)60-23-22-55(56-36-77-89(49(56)4)44-74-39-72(8)38-73(9,40-74)42-75(41-72,43-74)96-34-32-85-27-12-13-28-85)62(80-60)68(93)86-30-24-53(25-31-86)95-33-26-61(91)81-64(71(5,6)7)69(94)88-37-52(90)35-58(88)67(92)78-47(2)50-18-20-51(21-19-50)63-48(3)76-45-97-63/h10-11,16-23,36,45,47,52-53,58,64,90H,12-15,24-35,37-44H2,1-9H3,(H,78,92)(H,81,91)(H,79,82,83)/t47-,52+,58-,64+,72?,73?,74?,75?/m0/s1
• InChIKey: KKIWSQKPYLNFKS-WQRVEKTKSA-N
• XLogP: 11.83
• TPSA: 238.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.82
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171604571) is (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOC2CCN(C(=O)c3nc(N4CCCc5c4nnc(Nc4nc6ccccc6s4)c5C)ccc3-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN4CCCC4)(C6)C5)c3C)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KKIWSQKPYLNFKS-WQRVEKTKSA-N. The full InChI is InChI=1S/C75H96N14O7S2/c1-46-54-15-14-29-87(66(54)84-83-65(46)82-70-79-57-16-10-11-17-59(57)98-70)60-23-22-55(56-36-77-89(49(56)4)44-74-39-72(8)38-73(9,40-74)42-75(41-72,43-74)96-34-32-85-27-12-13-28-85)62(80-60)68(93)86-30-24-53(25-31-86)95-33-26-61(91)81-64(71(5,6)7)69(94)88-37-52(90)35-58(88)67(92)78-47(2)50-18-20-51(21-19-50)63-48(3)76-45-97-63/h10-11,16-23,36,45,47,52-53,58,64,90H,12-15,24-35,37-44H2,1-9H3,(H,78,92)(H,81,91)(H,79,82,83)/t47-,52+,58-,64+,72?,73?,74?,75?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1369.82 g/mol, XLogP of 11.83, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171604571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).