(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide

C37H49N9O8 — CID 166630693

About (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide

(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide (PubChem CID 166630693) has the molecular formula C37H49N9O8 and a molecular weight of 747.85 g/mol. Its IUPAC name is (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide.

Molecular Properties

• Compound Name: (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide
• PubChem CID: 166630693
• Molecular Formula: C37H49N9O8
• Molecular Weight: 747.85 g/mol
• Exact Mass: 747.37
• IUPAC Name: (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCOC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
• InChI: InChI=1S/C37H49N9O8/c1-23(2)16-28(34(38)49)41-36(51)30-21-54-20-26-18-40-44-46(26)13-6-5-12-32(47)39-19-33(48)45-14-15-53-22-31(45)37(52)42-29(35(50)43-30)17-25-10-7-9-24-8-3-4-11-27(24)25/h3-4,7-11,18,23,28-31H,5-6,12-17,19-22H2,1-2H3,(H2,38,49)(H,39,47)(H,41,51)(H,42,52)(H,43,50)/t28-,29-,30-,31-/m0/s1
• InChIKey: AXAWOZVUYLVGTA-ORYMTKCHSA-N
• XLogP: -0.30
• TPSA: 228.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.85
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide?

The IUPAC name of (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide (CID 166630693) is (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide.

What is the SMILES notation for (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide?

The canonical SMILES for (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCOC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O.

What is the InChIKey of (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide?

The InChIKey is AXAWOZVUYLVGTA-ORYMTKCHSA-N. The full InChI is InChI=1S/C37H49N9O8/c1-23(2)16-28(34(38)49)41-36(51)30-21-54-20-26-18-40-44-46(26)13-6-5-12-32(47)39-19-33(48)45-14-15-53-22-31(45)37(52)42-29(35(50)43-30)17-25-10-7-9-24-8-3-4-11-27(24)25/h3-4,7-11,18,23,28-31H,5-6,12-17,19-22H2,1-2H3,(H2,38,49)(H,39,47)(H,41,51)(H,42,52)(H,43,50)/t28-,29-,30-,31-/m0/s1.

What are the key properties of (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide?

(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide has a molecular weight of 747.85 g/mol, XLogP of -0.30, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16,26-dioxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide is sourced from PubChem (CID 166630693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).