(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide

C37H49N9O6S — CID 166632508

About (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide (PubChem CID 166632508) has the molecular formula C37H49N9O6S and a molecular weight of 747.92 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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
• PubChem CID: 166632508
• Molecular Formula: C37H49N9O6S
• Molecular Weight: 747.92 g/mol
• Exact Mass: 747.35
• 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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H]1CSCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
• InChI: InChI=1S/C37H49N9O6S/c1-23(2)17-28(34(38)49)41-36(51)30-22-53-21-26-19-40-44-46(26)16-6-5-14-32(47)39-20-33(48)45-15-8-13-31(45)37(52)42-29(35(50)43-30)18-25-11-7-10-24-9-3-4-12-27(24)25/h3-4,7,9-12,19,23,28-31H,5-6,8,13-18,20-22H2,1-2H3,(H2,38,49)(H,39,47)(H,41,51)(H,42,52)(H,43,50)/t28-,29-,30+,31-/m0/s1
• InChIKey: FAPNMUPFYDXMJB-MBEDZMRZSA-N
• XLogP: 1.18
• TPSA: 210.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	1.18
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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide (CID 166632508) is (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide is CC(C)C[C@H](NC(=O)[C@H]1CSCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide?

The InChIKey is FAPNMUPFYDXMJB-MBEDZMRZSA-N. The full InChI is InChI=1S/C37H49N9O6S/c1-23(2)17-28(34(38)49)41-36(51)30-22-53-21-26-19-40-44-46(26)16-6-5-14-32(47)39-20-33(48)45-15-8-13-31(45)37(52)42-29(35(50)43-30)18-25-11-7-10-24-9-3-4-12-27(24)25/h3-4,7,9-12,19,23,28-31H,5-6,8,13-18,20-22H2,1-2H3,(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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide has a molecular weight of 747.92 g/mol, XLogP of 1.18, 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-thia-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide is sourced from PubChem (CID 166632508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).