16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid

C40H45N9O7 — CID 78115709

IUPAC16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)c1ccccc1
InChIInChI=1S/C40H45N9O7/c1-24(41-2)36(51)45-35(27-11-7-4-8-12-27)39(54)48-23-30-21-33(48)38(53)43-31(19-25-9-5-3-6-10-25)37(52)44-32(40(55)56)20-26-13-15-28(16-14-26)42-34(50)18-17-29-22-49(30)47-46-29/h3-16,22,24,30-33,35,41H,17-21,23H2,1-2H3,(H,42,50)(H,43,53)(H,44,52)(H,45,51)(H,55,56)
InChIKeyIJAASLPSHPSXJG-UHFFFAOYSA-N
MW763.86 g/mol
LogP1.31
Rot. Bonds8

About 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid

16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid (PubChem CID 78115709) has the molecular formula C40H45N9O7 and a molecular weight of 763.86 g/mol. Its IUPAC name is 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid.

Molecular Properties

Compound Name16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
PubChem CID78115709
Molecular FormulaC40H45N9O7
Molecular Weight763.86 g/mol
Exact Mass763.34
IUPAC Name16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)c1ccccc1
InChIInChI=1S/C40H45N9O7/c1-24(41-2)36(51)45-35(27-11-7-4-8-12-27)39(54)48-23-30-21-33(48)38(53)43-31(19-25-9-5-3-6-10-25)37(52)44-32(40(55)56)20-26-13-15-28(16-14-26)42-34(50)18-17-29-22-49(30)47-46-29/h3-16,22,24,30-33,35,41H,17-21,23H2,1-2H3,(H,42,50)(H,43,53)(H,44,52)(H,45,51)(H,55,56)
InChIKeyIJAASLPSHPSXJG-UHFFFAOYSA-N
XLogP1.31
TPSA216.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.86
LogP ≤ 51.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid with MolForge

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Related Compounds

(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid
CID 71581837
16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide
CID 123207593
(2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid
CID 71569686
(8S,11S,14S,17S,29S,32S,35S,38S)-14,35-dibenzyl-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid
CID 71581703
(8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid
CID 71570904
(8S,11S,14S)-14-benzyl-10-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid
CID 71570905
(2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid
CID 71582339
(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-(1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid
CID 71582413
4-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-8-(naphthalen-2-ylmethyl)-6,9,17-trioxo-1,4,7,10,16,21,22-heptazatricyclo[18.2.1.12,5]tetracosa-20(23),21-diene-11-carboxylic acid
CID 78115525
(8S,11S,14S,17S,29S,32S,35S,38S)-14,35-bis(cyclohexylmethyl)-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid
CID 71582184
(8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34-undecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid
CID 157303025
(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-2-(3-hydroxy-1-adamantyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),40(44),41,47-nonaene-17,38-dicarboxylic acid
CID 118700180

Frequently Asked Questions

What is the IUPAC name of 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid?
The IUPAC name of 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid (CID 78115709) is 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid.
What is the SMILES notation for 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid?
The canonical SMILES for 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid is CNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)c1ccccc1.
What is the InChIKey of 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid?
The InChIKey is IJAASLPSHPSXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N9O7/c1-24(41-2)36(51)45-35(27-11-7-4-8-12-27)39(54)48-23-30-21-33(48)38(53)43-31(19-25-9-5-3-6-10-25)37(52)44-32(40(55)56)20-26-13-15-28(16-14-26)42-34(50)18-17-29-22-49(30)47-46-29/h3-16,22,24,30-33,35,41H,17-21,23H2,1-2H3,(H,42,50)(H,43,53)(H,44,52)(H,45,51)(H,55,56).
What are the key properties of 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid?
16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid has a molecular weight of 763.86 g/mol, XLogP of 1.31, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-benzyl-12-[2-[2-(methylamino)propanoylamino]-2-phenylacetyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid is sourced from PubChem (CID 78115709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).