(8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide

C37H55N9O8 — CID 166626537

About (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide

(8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide (PubChem CID 166626537) has the molecular formula C37H55N9O8 and a molecular weight of 753.90 g/mol. Its IUPAC name is (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide.

Molecular Properties

• Compound Name: (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide
• PubChem CID: 166626537
• Molecular Formula: C37H55N9O8
• Molecular Weight: 753.90 g/mol
• Exact Mass: 753.42
• IUPAC Name: (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCn2cc(nn2)COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
• InChI: InChI=1S/C37H55N9O8/c1-5-23(4)32-36(52)41-29(34(50)40-27(33(38)49)17-22(2)3)21-54-20-25-19-45(44-43-25)15-7-6-10-31(48)39-28(18-24-11-13-26(47)14-12-24)37(53)46-16-8-9-30(46)35(51)42-32/h11-14,19,22-23,27-30,32,47H,5-10,15-18,20-21H2,1-4H3,(H2,38,49)(H,39,48)(H,40,50)(H,41,52)(H,42,51)/t23-,27-,28-,29-,30-,32-/m0/s1
• InChIKey: LPUXEDHEBDPSIN-RGIPJCQOSA-N
• XLogP: 0.43
• TPSA: 239.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide?

The IUPAC name of (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide (CID 166626537) is (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide.

What is the SMILES notation for (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide?

The canonical SMILES for (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCn2cc(nn2)COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O.

What is the InChIKey of (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide?

The InChIKey is LPUXEDHEBDPSIN-RGIPJCQOSA-N. The full InChI is InChI=1S/C37H55N9O8/c1-5-23(4)32-36(52)41-29(34(50)40-27(33(38)49)17-22(2)3)21-54-20-25-19-45(44-43-25)15-7-6-10-31(48)39-28(18-24-11-13-26(47)14-12-24)37(53)46-16-8-9-30(46)35(51)42-32/h11-14,19,22-23,27-30,32,47H,5-10,15-18,20-21H2,1-4H3,(H2,38,49)(H,39,48)(H,40,50)(H,41,52)(H,42,51)/t23-,27-,28-,29-,30-,32-/m0/s1.

What are the key properties of (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide?

(8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide has a molecular weight of 753.90 g/mol, XLogP of 0.43, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,14S,17S,20S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-17-[(2S)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-6,9,15,18-tetraoxo-22-oxa-1,7,10,16,19,25,26-heptazatricyclo[22.2.1.010,14]heptacosa-24(27),25-diene-20-carboxamide is sourced from PubChem (CID 166626537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).