(15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide

C35H46N8O6 — CID 166627838

About (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide

(15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide (PubChem CID 166627838) has the molecular formula C35H46N8O6 and a molecular weight of 674.80 g/mol. Its IUPAC name is (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide.

Molecular Properties

• Compound Name: (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide
• PubChem CID: 166627838
• Molecular Formula: C35H46N8O6
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.35
• IUPAC Name: (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
• InChI: InChI=1S/C35H46N8O6/c1-22(2)17-27(32(36)45)38-34(47)29-21-49-20-25-19-37-41-43(25)16-6-5-14-31(44)42-15-8-13-30(42)35(48)39-28(33(46)40-29)18-24-11-7-10-23-9-3-4-12-26(23)24/h3-4,7,9-12,19,22,27-30H,5-6,8,13-18,20-21H2,1-2H3,(H2,36,45)(H,38,47)(H,39,48)(H,40,46)/t27-,28-,29-,30-/m0/s1
• InChIKey: UJVYUVMSJVVZKO-KRCBVYEFSA-N
• XLogP: 1.35
• TPSA: 190.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide?

The IUPAC name of (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide (CID 166627838) is (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide.

What is the SMILES notation for (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide?

The canonical SMILES for (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O.

What is the InChIKey of (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide?

The InChIKey is UJVYUVMSJVVZKO-KRCBVYEFSA-N. The full InChI is InChI=1S/C35H46N8O6/c1-22(2)17-27(32(36)45)38-34(47)29-21-49-20-25-19-37-41-43(25)16-6-5-14-31(44)42-15-8-13-30(42)35(48)39-28(33(46)40-29)18-24-11-7-10-23-9-3-4-12-26(23)24/h3-4,7,9-12,19,22,27-30H,5-6,8,13-18,20-21H2,1-2H3,(H2,36,45)(H,38,47)(H,39,48)(H,40,46)/t27-,28-,29-,30-/m0/s1.

What are the key properties of (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide?

(15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide has a molecular weight of 674.80 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,17,20-trioxo-13-oxa-1,7,8,9,16,19-hexazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide is sourced from PubChem (CID 166627838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).