(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide

C36H47N9O7 — CID 166628738

About (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide

(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide (PubChem CID 166628738) has the molecular formula C36H47N9O7 and a molecular weight of 717.83 g/mol. Its IUPAC name is (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide.

Molecular Properties

• Compound Name: (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide
• PubChem CID: 166628738
• Molecular Formula: C36H47N9O7
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.36
• IUPAC Name: (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
• InChI: InChI=1S/C36H47N9O7/c1-22(2)16-27(33(37)48)40-35(50)29-21-52-20-25-18-39-43-45(25)15-7-13-31(46)38-19-32(47)44-14-6-12-30(44)36(51)41-28(34(49)42-29)17-24-10-5-9-23-8-3-4-11-26(23)24/h3-5,8-11,18,22,27-30H,6-7,12-17,19-21H2,1-2H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,51)(H,42,49)/t27-,28-,29-,30-/m0/s1
• InChIKey: GZPSSGVBAYIIHL-KRCBVYEFSA-N
• XLogP: 0.08
• TPSA: 219.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide?

The IUPAC name of (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide (CID 166628738) is (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide.

What is the SMILES notation for (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide?

The canonical SMILES for (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O.

What is the InChIKey of (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide?

The InChIKey is GZPSSGVBAYIIHL-KRCBVYEFSA-N. The full InChI is InChI=1S/C36H47N9O7/c1-22(2)16-27(33(37)48)40-35(50)29-21-52-20-25-18-39-43-45(25)15-7-13-31(46)38-19-32(47)44-14-6-12-30(44)36(51)41-28(34(49)42-29)17-24-10-5-9-23-8-3-4-11-26(23)24/h3-5,8-11,18,22,27-30H,6-7,12-17,19-21H2,1-2H3,(H2,37,48)(H,38,46)(H,40,50)(H,41,51)(H,42,49)/t27-,28-,29-,30-/m0/s1.

What are the key properties of (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide?

(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide has a molecular weight of 717.83 g/mol, XLogP of 0.08, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide is sourced from PubChem (CID 166628738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).