(2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

C46H63ClN8O12 — CID 162911053

About (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

(2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (PubChem CID 162911053) has the molecular formula C46H63ClN8O12 and a molecular weight of 955.51 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• PubChem CID: 162911053
• Molecular Formula: C46H63ClN8O12
• Molecular Weight: 955.51 g/mol
• Exact Mass: 954.43
• IUPAC Name: (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]2CC[C@@H](O)N(C2=O)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]1C
• InChI: InChI=1S/C46H63ClN8O12/c1-23(2)19-32-41(61)50-31-15-18-37(59)55(44(31)64)34(21-27-11-9-8-10-12-27)45(65)54(7)33(22-28-13-16-35(57)29(47)20-28)42(62)52-38(24(3)4)46(66)67-25(5)39(43(63)51-32)53-40(60)30(49-26(6)56)14-17-36(48)58/h8-13,16,20,23-25,30-34,37-39,57,59H,14-15,17-19,21-22H2,1-7H3,(H2,48,58)(H,49,56)(H,50,61)(H,51,63)(H,52,62)(H,53,60)/t25-,30+,31-,32+,33+,34-,37-,38-,39+/m1/s1
• InChIKey: JECPFNPTJNKMMN-LURNNEGZSA-N
• XLogP: 0.32
• TPSA: 295.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.51
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (CID 162911053) is (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]2CC[C@@H](O)N(C2=O)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]1C.

What is the InChIKey of (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The InChIKey is JECPFNPTJNKMMN-LURNNEGZSA-N. The full InChI is InChI=1S/C46H63ClN8O12/c1-23(2)19-32-41(61)50-31-15-18-37(59)55(44(31)64)34(21-27-11-9-8-10-12-27)45(65)54(7)33(22-28-13-16-35(57)29(47)20-28)42(62)52-38(24(3)4)46(66)67-25(5)39(43(63)51-32)53-40(60)30(49-26(6)56)14-17-36(48)58/h8-13,16,20,23-25,30-34,37-39,57,59H,14-15,17-19,21-22H2,1-7H3,(H2,48,58)(H,49,56)(H,50,61)(H,51,63)(H,52,62)(H,53,60)/t25-,30+,31-,32+,33+,34-,37-,38-,39+/m1/s1.

What are the key properties of (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

(2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide has a molecular weight of 955.51 g/mol, XLogP of 0.32, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is sourced from PubChem (CID 162911053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).