(15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide

C34H43N9O7 — CID 166630236

About (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide (PubChem CID 166630236) has the molecular formula C34H43N9O7 and a molecular weight of 689.77 g/mol. Its IUPAC name is (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide
• PubChem CID: 166630236
• Molecular Formula: C34H43N9O7
• Molecular Weight: 689.77 g/mol
• Exact Mass: 689.33
• IUPAC Name: (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
• InChI: InChI=1S/C34H43N9O7/c1-20(2)13-25(31(35)46)38-33(48)27-19-50-18-23-15-37-41-43(23)17-29(44)36-16-30(45)42-12-6-11-28(42)34(49)39-26(32(47)40-27)14-22-9-5-8-21-7-3-4-10-24(21)22/h3-5,7-10,15,20,25-28H,6,11-14,16-19H2,1-2H3,(H2,35,46)(H,36,44)(H,38,48)(H,39,49)(H,40,47)/t25-,26-,27-,28-/m0/s1
• InChIKey: BIGBPJNDOLLOPE-LJWNLINESA-N
• XLogP: -0.70
• TPSA: 219.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide (CID 166630236) is (15S,18S,21S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-18-(naphthalen-1-ylmethyl)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CC(=O)NCC(=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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide?

The InChIKey is BIGBPJNDOLLOPE-LJWNLINESA-N. The full InChI is InChI=1S/C34H43N9O7/c1-20(2)13-25(31(35)46)38-33(48)27-19-50-18-23-15-37-41-43(23)17-29(44)36-16-30(45)42-12-6-11-28(42)34(49)39-26(32(47)40-27)14-22-9-5-8-21-7-3-4-10-24(21)22/h3-5,7-10,15,20,25-28H,6,11-14,16-19H2,1-2H3,(H2,35,46)(H,36,44)(H,38,48)(H,39,49)(H,40,47)/t25-,26-,27-,28-/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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide has a molecular weight of 689.77 g/mol, XLogP of -0.70, 7 rotatable bonds, 5 hydrogen bond donors, and 10 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)-2,5,17,20-tetraoxo-13-oxa-1,4,7,8,9,16,19-heptazatricyclo[19.3.0.07,11]tetracosa-8,10-diene-15-carboxamide is sourced from PubChem (CID 166630236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).