(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C65H83N9O8S2 — CID 170038349

About (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 170038349) has the molecular formula C65H83N9O8S2 and a molecular weight of 1182.57 g/mol. Its IUPAC name is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 170038349
• Molecular Formula: C65H83N9O8S2
• Molecular Weight: 1182.57 g/mol
• Exact Mass: 1181.58
• IUPAC Name: (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OC3CCCCC(N4CCN(c5ccc(C(=O)Nc6ncc(Sc7cc(C(=O)N8CCOCC8)c(OC)cc7C)s6)cc5)CC4)CC3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C65H83N9O8S2/c1-41-35-55(80-7)52(62(78)73-31-33-81-34-32-73)38-56(41)83-57-39-67-64(84-57)70-60(76)44-19-22-48(23-20-44)72-29-27-71(28-30-72)47-15-9-10-16-49(26-24-47)82-50-25-21-45-37-54(61(77)68-53-18-12-14-43-13-8-11-17-51(43)53)74(40-46(45)36-50)63(79)58(65(3,4)5)69-59(75)42(2)66-6/h8,11,13,17,19-23,25,35-36,38-39,42,47,49,53-54,58,66H,9-10,12,14-16,18,24,26-34,37,40H2,1-7H3,(H,68,77)(H,69,75)(H,67,70,76)/t42-,47?,49?,53+,54-,58+/m0/s1
• InChIKey: SURDNXZBBUCDLJ-IYEQDWHGSA-N
• XLogP: 9.21
• TPSA: 187.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.57
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 170038349) is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OC3CCCCC(N4CCN(c5ccc(C(=O)Nc6ncc(Sc7cc(C(=O)N8CCOCC8)c(OC)cc7C)s6)cc5)CC4)CC3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is SURDNXZBBUCDLJ-IYEQDWHGSA-N. The full InChI is InChI=1S/C65H83N9O8S2/c1-41-35-55(80-7)52(62(78)73-31-33-81-34-32-73)38-56(41)83-57-39-67-64(84-57)70-60(76)44-19-22-48(23-20-44)72-29-27-71(28-30-72)47-15-9-10-16-49(26-24-47)82-50-25-21-45-37-54(61(77)68-53-18-12-14-43-13-8-11-17-51(43)53)74(40-46(45)36-50)63(79)58(65(3,4)5)69-59(75)42(2)66-6/h8,11,13,17,19-23,25,35-36,38-39,42,47,49,53-54,58,66H,9-10,12,14-16,18,24,26-34,37,40H2,1-7H3,(H,68,77)(H,69,75)(H,67,70,76)/t42-,47?,49?,53+,54-,58+/m0/s1.

What are the key properties of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1182.57 g/mol, XLogP of 9.21, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[4-[4-[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]oxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 170038349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).