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

C48H68N8O12 — CID 70698426

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

(2S)-N-[(2S,5S,8S,9R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-9,21-dihydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,13,16,22-pentaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide (PubChem CID 70698426) has the molecular formula C48H68N8O12 and a molecular weight of 949.12 g/mol. Its IUPAC name is (2S)-N-[(2S,5S,8S,9R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-9,21-dihydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,13,16,22-pentaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,5S,8S,9R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-9,21-dihydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,13,16,22-pentaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide
• PubChem CID: 70698426
• Molecular Formula: C48H68N8O12
• Molecular Weight: 949.12 g/mol
• Exact Mass: 948.50
• IUPAC Name: (2S)-N-[(2S,5S,8S,9R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-9,21-dihydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,13,16,22-pentaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide
• SMILES: C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC)[C@@H](C)O[C@@H](O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
• InChI: InChI=1S/C48H68N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,48,57,60,67H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62)/b32-8-/t28-,33+,34+,35+,36+,39-,40+,41+,48-/m1/s1
• InChIKey: XLPQNRWBWQEBHT-ZQTGHGLWSA-N
• XLogP: 0.51
• TPSA: 299.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.12
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S,5S,8S,9R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-9,21-dihydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,13,16,22-pentaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide (CID 70698426) is (2S)-N-[(2S,5S,8S,9R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-9,21-dihydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,13,16,22-pentaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide.

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

The canonical SMILES for (2S)-N-[(2S,5S,8S,9R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-9,21-dihydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,13,16,22-pentaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide is C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC)[C@@H](C)O[C@@H](O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.

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

The InChIKey is XLPQNRWBWQEBHT-ZQTGHGLWSA-N. The full InChI is InChI=1S/C48H68N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,48,57,60,67H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62)/b32-8-/t28-,33+,34+,35+,36+,39-,40+,41+,48-/m1/s1.

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

(2S)-N-[(2S,5S,8S,9R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-9,21-dihydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,13,16,22-pentaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide has a molecular weight of 949.12 g/mol, XLogP of 0.51, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,5S,8S,9R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-9,21-dihydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,13,16,22-pentaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide is sourced from PubChem (CID 70698426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).