(2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide

C47H72N8O11 — CID 89205186

About (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide

(2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide (PubChem CID 89205186) has the molecular formula C47H72N8O11 and a molecular weight of 925.14 g/mol. Its IUPAC name is (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide
• PubChem CID: 89205186
• Molecular Formula: C47H72N8O11
• Molecular Weight: 925.14 g/mol
• Exact Mass: 924.53
• IUPAC Name: (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide
• SMILES: C=CN1C(=O)C(=C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)CC)C(C)OC(=O)[C@H](C(C)CC)NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C1C(C)CC
• InChI: InChI=1S/C47H72N8O11/c1-13-26(7)37-47(65)66-30(11)38(53-41(59)33(21-22-36(48)57)50-40(58)28(9)15-3)44(62)51-34(23-25(5)6)42(60)49-29(10)45(63)55(16-4)39(27(8)14-2)46(64)54(12)35(43(61)52-37)24-31-17-19-32(56)20-18-31/h16-20,25-28,30,33-35,37-39,56H,4,10,13-15,21-24H2,1-3,5-9,11-12H3,(H2,48,57)(H,49,60)(H,50,58)(H,51,62)(H,52,61)(H,53,59)/t26?,27?,28?,30?,33-,34-,35?,37-,38-,39?/m0/s1
• InChIKey: QPCFKYHVRPNFQR-QYJXBSBLSA-N
• XLogP: 2.07
• TPSA: 275.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.14
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide?

The IUPAC name of (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide (CID 89205186) is (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide.

What is the SMILES notation for (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide?

The canonical SMILES for (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide is C=CN1C(=O)C(=C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)CC)C(C)OC(=O)[C@H](C(C)CC)NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C1C(C)CC.

What is the InChIKey of (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide?

The InChIKey is QPCFKYHVRPNFQR-QYJXBSBLSA-N. The full InChI is InChI=1S/C47H72N8O11/c1-13-26(7)37-47(65)66-30(11)38(53-41(59)33(21-22-36(48)57)50-40(58)28(9)15-3)44(62)51-34(23-25(5)6)42(60)49-29(10)45(63)55(16-4)39(27(8)14-2)46(64)54(12)35(43(61)52-37)24-31-17-19-32(56)20-18-31/h16-20,25-28,30,33-35,37-39,56H,4,10,13-15,21-24H2,1-3,5-9,11-12H3,(H2,48,57)(H,49,60)(H,50,58)(H,51,62)(H,52,61)(H,53,59)/t26?,27?,28?,30?,33-,34-,35?,37-,38-,39?/m0/s1.

What are the key properties of (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide?

(2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide has a molecular weight of 925.14 g/mol, XLogP of 2.07, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide is sourced from PubChem (CID 89205186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).