(2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate

C65H72Cl2N6O6S2 — CID 91030003

About (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate

(2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate (PubChem CID 91030003) has the molecular formula C65H72Cl2N6O6S2 and a molecular weight of 1168.37 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 91030003
• Molecular Formula: C65H72Cl2N6O6S2
• Molecular Weight: 1168.37 g/mol
• Exact Mass: 1166.43
• IUPAC Name: (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(CSC[C@@H](N)C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.COc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
• InChI: InChI=1S/C35H40ClN3O4S.C30H32ClN3O2S/c1-35(2,3)43-34(41)38-30(22-44-21-23-7-12-28(42-4)13-8-23)33(40)39-18-15-24(16-19-39)31-29-14-11-27(36)20-26(29)10-9-25-6-5-17-37-32(25)31;1-36-25-9-4-20(5-10-25)18-37-19-27(32)30(35)34-15-12-21(13-16-34)28-26-11-8-24(31)17-23(26)7-6-22-3-2-14-33-29(22)28/h5-8,11-14,17,20,30H,9-10,15-16,18-19,21-22H2,1-4H3,(H,38,41);2-5,8-11,14,17,27H,6-7,12-13,15-16,18-19,32H2,1H3/t30-;27-/m11/s1
• InChIKey: ASCNTCRHNWGNJF-NQTJOGDRSA-N
• XLogP: 12.62
• TPSA: 149.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.37
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate (CID 91030003) is (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate is COc1ccc(CSC[C@@H](N)C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.COc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.

What is the InChIKey of (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is ASCNTCRHNWGNJF-NQTJOGDRSA-N. The full InChI is InChI=1S/C35H40ClN3O4S.C30H32ClN3O2S/c1-35(2,3)43-34(41)38-30(22-44-21-23-7-12-28(42-4)13-8-23)33(40)39-18-15-24(16-19-39)31-29-14-11-27(36)20-26(29)10-9-25-6-5-17-37-32(25)31;1-36-25-9-4-20(5-10-25)18-37-19-27(32)30(35)34-15-12-21(13-16-34)28-26-11-8-24(31)17-23(26)7-6-22-3-2-14-33-29(22)28/h5-8,11-14,17,20,30H,9-10,15-16,18-19,21-22H2,1-4H3,(H,38,41);2-5,8-11,14,17,27H,6-7,12-13,15-16,18-19,32H2,1H3/t30-;27-/m11/s1.

What are the key properties of (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate?

(2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 1168.37 g/mol, XLogP of 12.62, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one;tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91030003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).