(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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-18-carboxamide

C42H51N9O7 — CID 166635543

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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-18-carboxamide (PubChem CID 166635543) has the molecular formula C42H51N9O7 and a molecular weight of 793.93 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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-18-carboxamide
• PubChem CID: 166635543
• Molecular Formula: C42H51N9O7
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.39
• 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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-18-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
• InChI: InChI=1S/C42H51N9O7/c1-26(2)18-33(39(43)54)46-41(56)35-25-58-24-31-21-45-49-51(31)17-8-7-16-37(52)44-22-38(53)50-23-30-12-4-3-11-28(30)20-36(50)42(57)47-34(40(55)48-35)19-29-14-9-13-27-10-5-6-15-32(27)29/h3-6,9-15,21,26,33-36H,7-8,16-20,22-25H2,1-2H3,(H2,43,54)(H,44,52)(H,46,56)(H,47,57)(H,48,55)/t33-,34-,35-,36-/m0/s1
• InChIKey: HQRZXNJNYHNOEE-ZYADHFCISA-N
• XLogP: 1.43
• TPSA: 219.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	1.43
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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-18-carboxamide (CID 166635543) 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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-18-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2Cc3ccccc3C[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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-18-carboxamide?

The InChIKey is HQRZXNJNYHNOEE-ZYADHFCISA-N. The full InChI is InChI=1S/C42H51N9O7/c1-26(2)18-33(39(43)54)46-41(56)35-25-58-24-31-21-45-49-51(31)17-8-7-16-37(52)44-22-38(53)50-23-30-12-4-3-11-28(30)20-36(50)42(57)47-34(40(55)48-35)19-29-14-9-13-27-10-5-6-15-32(27)29/h3-6,9-15,21,26,33-36H,7-8,16-20,22-25H2,1-2H3,(H2,43,54)(H,44,52)(H,46,56)(H,47,57)(H,48,55)/t33-,34-,35-,36-/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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-18-carboxamide has a molecular weight of 793.93 g/mol, XLogP of 1.43, 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-heptazatetracyclo[22.8.0.010,14.026,31]dotriaconta-11,13,26,28,30-pentaene-18-carboxamide is sourced from PubChem (CID 166635543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).