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

C46H62ClN9O13 — CID 139583871

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

(2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (PubChem CID 139583871) has the molecular formula C46H62ClN9O13 and a molecular weight of 984.50 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

Molecular Properties

• Compound Name: (2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• PubChem CID: 139583871
• Molecular Formula: C46H62ClN9O13
• Molecular Weight: 984.50 g/mol
• Exact Mass: 983.42
• IUPAC Name: (2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• SMILES: CCC(C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(C)=O)[C@@H](C)OC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H](CC[C@@H]2O)NC1=O
• InChI: InChI=1S/C46H62ClN9O13/c1-6-23(2)38-42(64)51-30-15-19-37(61)56(44(30)66)33(21-26-10-8-7-9-11-26)45(67)55(5)32(22-27-12-16-34(58)28(47)20-27)41(63)52-31(14-18-36(49)60)46(68)69-24(3)39(43(65)53-38)54-40(62)29(50-25(4)57)13-17-35(48)59/h7-12,16,20,23-24,29-33,37-39,58,61H,6,13-15,17-19,21-22H2,1-5H3,(H2,48,59)(H2,49,60)(H,50,57)(H,51,64)(H,52,63)(H,53,65)(H,54,62)/t23?,24-,29-,30-,31-,32-,33-,37+,38+,39-/m1/s1
• InChIKey: MIEZZLJEMSUAQB-XUOGWIEFSA-N
• XLogP: -1.07
• TPSA: 339.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.50
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (CID 139583871) is (2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

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

The canonical SMILES for (2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is CCC(C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(C)=O)[C@@H](C)OC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H](CC[C@@H]2O)NC1=O.

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

The InChIKey is MIEZZLJEMSUAQB-XUOGWIEFSA-N. The full InChI is InChI=1S/C46H62ClN9O13/c1-6-23(2)38-42(64)51-30-15-19-37(61)56(44(30)66)33(21-26-10-8-7-9-11-26)45(67)55(5)32(22-27-12-16-34(58)28(47)20-27)41(63)52-31(14-18-36(49)60)46(68)69-24(3)39(43(65)53-38)54-40(62)29(50-25(4)57)13-17-35(48)59/h7-12,16,20,23-24,29-33,37-39,58,61H,6,13-15,17-19,21-22H2,1-5H3,(H2,48,59)(H2,49,60)(H,50,57)(H,51,64)(H,52,63)(H,53,65)(H,54,62)/t23?,24-,29-,30-,31-,32-,33-,37+,38+,39-/m1/s1.

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

(2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide has a molecular weight of 984.50 g/mol, XLogP of -1.07, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is sourced from PubChem (CID 139583871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).