N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide

C55H69N7O8S3 — CID 170037379

About N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide (PubChem CID 170037379) has the molecular formula C55H69N7O8S3 and a molecular weight of 1052.40 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide
• PubChem CID: 170037379
• Molecular Formula: C55H69N7O8S3
• Molecular Weight: 1052.40 g/mol
• Exact Mass: 1051.44
• IUPAC Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide
• SMILES: COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC4CCCCC(C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5CN[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)s2)cc1C(=O)N1CCOCC1
• InChI: InChI=1S/C55H69N7O8S3/c1-33-26-45(68-7)44(52(66)61-22-24-69-25-23-61)28-46(33)72-47-30-57-54(73-47)60-51(65)39-17-20-43(21-18-39)70-42-11-9-8-10-38(16-19-42)50(64)59-49(55(4,5)6)53(67)62-31-41(63)27-40(62)29-56-34(2)36-12-14-37(15-13-36)48-35(3)58-32-71-48/h12-15,17-18,20-21,26,28,30,32,34,38,40-42,49,56,63H,8-11,16,19,22-25,27,29,31H2,1-7H3,(H,59,64)(H,57,60,65)/t34-,38?,40-,41+,42?,49+/m0/s1
• InChIKey: ITSJSZSERSJXGN-FMGRHSMDSA-N
• XLogP: 9.33
• TPSA: 184.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.40
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide (CID 170037379) is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC4CCCCC(C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5CN[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)s2)cc1C(=O)N1CCOCC1.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide?

The InChIKey is ITSJSZSERSJXGN-FMGRHSMDSA-N. The full InChI is InChI=1S/C55H69N7O8S3/c1-33-26-45(68-7)44(52(66)61-22-24-69-25-23-61)28-46(33)72-47-30-57-54(73-47)60-51(65)39-17-20-43(21-18-39)70-42-11-9-8-10-38(16-19-42)50(64)59-49(55(4,5)6)53(67)62-31-41(63)27-40(62)29-56-34(2)36-12-14-37(15-13-36)48-35(3)58-32-71-48/h12-15,17-18,20-21,26,28,30,32,34,38,40-42,49,56,63H,8-11,16,19,22-25,27,29,31H2,1-7H3,(H,59,64)(H,57,60,65)/t34-,38?,40-,41+,42?,49+/m0/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide?

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide has a molecular weight of 1052.40 g/mol, XLogP of 9.33, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]cyclooctane-1-carboxamide is sourced from PubChem (CID 170037379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).