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

C38H51N9O7 — CID 166635476

About (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-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-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide (PubChem CID 166635476) has the molecular formula C38H51N9O7 and a molecular weight of 745.88 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-oxa-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-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide
• PubChem CID: 166635476
• Molecular Formula: C38H51N9O7
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.39
• 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-oxa-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)N2CCCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
• InChI: InChI=1S/C38H51N9O7/c1-24(2)18-29(35(39)50)42-37(52)31-23-54-22-27-20-41-45-47(27)17-8-6-15-33(48)40-21-34(49)46-16-7-5-14-32(46)38(53)43-30(36(51)44-31)19-26-12-9-11-25-10-3-4-13-28(25)26/h3-4,9-13,20,24,29-32H,5-8,14-19,21-23H2,1-2H3,(H2,39,50)(H,40,48)(H,42,52)(H,43,53)(H,44,51)/t29-,30-,31-,32-/m0/s1
• InChIKey: PANKMINOYSYMKD-YDPTYEFTSA-N
• XLogP: 0.86
• TPSA: 219.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-oxa-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-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide (CID 166635476) is (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-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-oxa-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-oxa-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)N2CCCC[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-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide?

The InChIKey is PANKMINOYSYMKD-YDPTYEFTSA-N. The full InChI is InChI=1S/C38H51N9O7/c1-24(2)18-29(35(39)50)42-37(52)31-23-54-22-27-20-41-45-47(27)17-8-6-15-33(48)40-21-34(49)46-16-7-5-14-32(46)38(53)43-30(36(51)44-31)19-26-12-9-11-25-10-3-4-13-28(25)26/h3-4,9-13,20,24,29-32H,5-8,14-19,21-23H2,1-2H3,(H2,39,50)(H,40,48)(H,42,52)(H,43,53)(H,44,51)/t29-,30-,31-,32-/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-oxa-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-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide has a molecular weight of 745.88 g/mol, XLogP of 0.86, 7 rotatable bonds, 5 hydrogen bond donors, and 10 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-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.4.0.010,14]octacosa-11,13-diene-18-carboxamide is sourced from PubChem (CID 166635476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).