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

C37H49N9O7 — CID 166632748

IUPAC(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(N)=O
InChIInChI=1S/C37H49N9O7/c1-23(2)16-28(34(38)49)41-36(51)30-22-53-21-27-19-40-44-46(27)15-6-5-11-32(47)39-20-33(48)45-14-7-10-31(45)37(52)42-29(35(50)43-30)18-24-12-13-25-8-3-4-9-26(25)17-24/h3-4,8-9,12-13,17,19,23,28-31H,5-7,10-11,14-16,18,20-22H2,1-2H3,(H2,38,49)(H,39,47)(H,41,51)(H,42,52)(H,43,50)/t28-,29-,30-,31-/m0/s1
InChIKeySRCXDWJSJMWDJS-ORYMTKCHSA-N
MW731.86 g/mol
LogP0.47
Rot. Bonds7

About (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-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-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide (PubChem CID 166632748) has the molecular formula C37H49N9O7 and a molecular weight of 731.86 g/mol. Its IUPAC name is (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-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-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
PubChem CID166632748
Molecular FormulaC37H49N9O7
Molecular Weight731.86 g/mol
Exact Mass731.38
IUPAC Name(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(N)=O
InChIInChI=1S/C37H49N9O7/c1-23(2)16-28(34(38)49)41-36(51)30-22-53-21-27-19-40-44-46(27)15-6-5-11-32(47)39-20-33(48)45-14-7-10-31(45)37(52)42-29(35(50)43-30)18-24-12-13-25-8-3-4-9-26(25)17-24/h3-4,8-9,12-13,17,19,23,28-31H,5-7,10-11,14-16,18,20-22H2,1-2H3,(H2,38,49)(H,39,47)(H,41,51)(H,42,52)(H,43,50)/t28-,29-,30-,31-/m0/s1
InChIKeySRCXDWJSJMWDJS-ORYMTKCHSA-N
XLogP0.47
TPSA219.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.86
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

WO2022103411, Example S10
CID 163300687
XIAP BIR2/BIR2-3 inhibitor-1
CID 118429216
(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[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166626008
(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-(naphthalen-1-ylmethyl)-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide
CID 166628738
(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
(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
(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-(naphthalen-1-ylmethyl)-2,5,18,21-tetraoxo-14-oxa-1,4,8,9,10,17,20-heptazatricyclo[20.3.0.08,12]pentacosa-9,11-diene-16-carboxamide
CID 166631964
(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
(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
(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
(3S,18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166636389
US9605022, Example 2
CID 118428895

Frequently Asked Questions

What is the IUPAC name of (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-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-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide (CID 166632748) is (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-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-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-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-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-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]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)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-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide?
The InChIKey is SRCXDWJSJMWDJS-ORYMTKCHSA-N. The full InChI is InChI=1S/C37H49N9O7/c1-23(2)16-28(34(38)49)41-36(51)30-22-53-21-27-19-40-44-46(27)15-6-5-11-32(47)39-20-33(48)45-14-7-10-31(45)37(52)42-29(35(50)43-30)18-24-12-13-25-8-3-4-9-26(25)17-24/h3-4,8-9,12-13,17,19,23,28-31H,5-7,10-11,14-16,18,20-22H2,1-2H3,(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-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-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-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide has a molecular weight of 731.86 g/mol, XLogP of 0.47, 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-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide is sourced from PubChem (CID 166632748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).