(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-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

C33H53N9O7 — CID 166630044

IUPAC(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-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](CC2CCCCC2)C(=O)N1)C(N)=O
InChIInChI=1S/C33H53N9O7/c1-21(2)15-24(30(34)45)37-32(47)26-20-49-19-23-17-36-40-42(23)14-7-6-12-28(43)35-18-29(44)41-13-8-11-27(41)33(48)38-25(31(46)39-26)16-22-9-4-3-5-10-22/h17,21-22,24-27H,3-16,18-20H2,1-2H3,(H2,34,45)(H,35,43)(H,37,47)(H,38,48)(H,39,46)/t24-,25-,26-,27-/m0/s1
InChIKeyUXOZIAQAWRKCGR-FWEHEUNISA-N
MW687.84 g/mol
LogP0.04
Rot. Bonds7

About (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 166630044) has the molecular formula C33H53N9O7 and a molecular weight of 687.84 g/mol. Its IUPAC name is (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 CID166630044
Molecular FormulaC33H53N9O7
Molecular Weight687.84 g/mol
Exact Mass687.41
IUPAC Name(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-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](CC2CCCCC2)C(=O)N1)C(N)=O
InChIInChI=1S/C33H53N9O7/c1-21(2)15-24(30(34)45)37-32(47)26-20-49-19-23-17-36-40-42(23)14-7-6-12-28(43)35-18-29(44)41-13-8-11-27(41)33(48)38-25(31(46)39-26)16-22-9-4-3-5-10-22/h17,21-22,24-27H,3-16,18-20H2,1-2H3,(H2,34,45)(H,35,43)(H,37,47)(H,38,48)(H,39,46)/t24-,25-,26-,27-/m0/s1
InChIKeyUXOZIAQAWRKCGR-FWEHEUNISA-N
XLogP0.04
TPSA219.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.84
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 166630044) is (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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](CC2CCCCC2)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-(cyclohexylmethyl)-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 UXOZIAQAWRKCGR-FWEHEUNISA-N. The full InChI is InChI=1S/C33H53N9O7/c1-21(2)15-24(30(34)45)37-32(47)26-20-49-19-23-17-36-40-42(23)14-7-6-12-28(43)35-18-29(44)41-13-8-11-27(41)33(48)38-25(31(46)39-26)16-22-9-4-3-5-10-22/h17,21-22,24-27H,3-16,18-20H2,1-2H3,(H2,34,45)(H,35,43)(H,37,47)(H,38,48)(H,39,46)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 687.84 g/mol, XLogP of 0.04, 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-(cyclohexylmethyl)-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 166630044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).