(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone

C57H66Cl2N8O9 — CID 146596699

About (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone

(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (PubChem CID 146596699) has the molecular formula C57H66Cl2N8O9 and a molecular weight of 1078.11 g/mol. Its IUPAC name is (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

Molecular Properties

• Compound Name: (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• PubChem CID: 146596699
• Molecular Formula: C57H66Cl2N8O9
• Molecular Weight: 1078.11 g/mol
• Exact Mass: 1076.43
• IUPAC Name: (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• SMILES: COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc4n3CCN(C(=O)[C@H]3CCOC3)C4)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C57H66Cl2N8O9/c1-36-30-61-52(68)29-46(26-39-11-16-44(58)17-12-39)64(4)57(73)48(35-74-5)62-54(70)37(2)67(53(69)27-43(55(71)63(36)3)25-38-9-7-6-8-10-38)32-41-13-18-45(59)28-50(41)76-47-19-14-40(15-20-47)49-31-60-51-33-65(22-23-66(49)51)56(72)42-21-24-75-34-42/h6-20,28,31,36-37,42-43,46,48H,21-27,29-30,32-35H2,1-5H3,(H,61,68)(H,62,70)/t36-,37-,42-,43+,46-,48-/m0/s1
• InChIKey: SDTKJUODZJKDLY-SEZGZPATSA-N
• XLogP: 6.56
• TPSA: 184.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.11
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The IUPAC name of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (CID 146596699) is (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

What is the SMILES notation for (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The canonical SMILES for (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc4n3CCN(C(=O)[C@H]3CCOC3)C4)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O.

What is the InChIKey of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The InChIKey is SDTKJUODZJKDLY-SEZGZPATSA-N. The full InChI is InChI=1S/C57H66Cl2N8O9/c1-36-30-61-52(68)29-46(26-39-11-16-44(58)17-12-39)64(4)57(73)48(35-74-5)62-54(70)37(2)67(53(69)27-43(55(71)63(36)3)25-38-9-7-6-8-10-38)32-41-13-18-45(59)28-50(41)76-47-19-14-40(15-20-47)49-31-60-51-33-65(22-23-66(49)51)56(72)42-21-24-75-34-42/h6-20,28,31,36-37,42-43,46,48H,21-27,29-30,32-35H2,1-5H3,(H,61,68)(H,62,70)/t36-,37-,42-,43+,46-,48-/m0/s1.

What are the key properties of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone has a molecular weight of 1078.11 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[7-[(3S)-oxolane-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is sourced from PubChem (CID 146596699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).