methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate

C37H48N8O7 — CID 78118714

IUPACmethyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate
SMILESCNC(C)C(=O)NC1CCCc2cn(nn2)CCOc2ccc(cc2)CC(C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C37H48N8O7/c1-24(38-2)33(46)39-29-12-7-11-27-23-44(43-42-27)19-20-52-28-16-14-26(15-17-28)22-31(37(50)51-3)41-34(47)30(21-25-9-5-4-6-10-25)40-35(48)32-13-8-18-45(32)36(29)49/h4-6,9-10,14-17,23-24,29-32,38H,7-8,11-13,18-22H2,1-3H3,(H,39,46)(H,40,48)(H,41,47)
InChIKeyKVSKYFLATBWOPL-UHFFFAOYSA-N
MW716.84 g/mol
LogP0.70
Rot. Bonds6

About methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate

methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate (PubChem CID 78118714) has the molecular formula C37H48N8O7 and a molecular weight of 716.84 g/mol. Its IUPAC name is methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate.

Molecular Properties

Compound Namemethyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate
PubChem CID78118714
Molecular FormulaC37H48N8O7
Molecular Weight716.84 g/mol
Exact Mass716.36
IUPAC Namemethyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate
SMILESCNC(C)C(=O)NC1CCCc2cn(nn2)CCOc2ccc(cc2)CC(C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C37H48N8O7/c1-24(38-2)33(46)39-29-12-7-11-27-23-44(43-42-27)19-20-52-28-16-14-26(15-17-28)22-31(37(50)51-3)41-34(47)30(21-25-9-5-4-6-10-25)40-35(48)32-13-8-18-45(32)36(29)49/h4-6,9-10,14-17,23-24,29-32,38H,7-8,11-13,18-22H2,1-3H3,(H,39,46)(H,40,48)(H,41,47)
InChIKeyKVSKYFLATBWOPL-UHFFFAOYSA-N
XLogP0.70
TPSA185.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate with MolForge

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Related Compounds

(12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid
CID 71577019
methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate
CID 123601294
(10S,16S,19S,22S)-N,19-dibenzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxamide
CID 71577093
28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid
CID 123679740
methyl (3R,9S,12S,15S)-12-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,13-trioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carboxylate
CID 71576836
methyl 15-benzyl-6-[2-(methylamino)propanoylamino]-4,7,13,16-tetraoxo-3,8,14,17,23,24,25-heptazatricyclo[21.2.1.08,12]hexacosa-1(26),24-diene-18-carboxylate
CID 123298623
(17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid
CID 71578013
(3S,9S,12S,15S)-12-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,13-trioxo-5,11,14,19,20,21-hexazatricyclo[17.2.1.05,9]docosa-1(22),20-diene-15-carboxylic acid
CID 71578012
(17S,20R,23S,29R)-20-benzyl-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid
CID 71577698
2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid
CID 123875577
(17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid
CID 71577854
(2S)-N-[(10S,19S,26S)-10,26-dibenzyl-19-[[(2S)-2-(methylamino)propanoyl]amino]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24,27-hexazatricyclo[27.3.0.013,17]dotriacontan-3-yl]-2-(methylamino)propanamide
CID 135216822

Frequently Asked Questions

What is the IUPAC name of methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate?
The IUPAC name of methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate (CID 78118714) is methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate.
What is the SMILES notation for methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate?
The canonical SMILES for methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate is CNC(C)C(=O)NC1CCCc2cn(nn2)CCOc2ccc(cc2)CC(C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate?
The InChIKey is KVSKYFLATBWOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O7/c1-24(38-2)33(46)39-29-12-7-11-27-23-44(43-42-27)19-20-52-28-16-14-26(15-17-28)22-31(37(50)51-3)41-34(47)30(21-25-9-5-4-6-10-25)40-35(48)32-13-8-18-45(32)36(29)49/h4-6,9-10,14-17,23-24,29-32,38H,7-8,11-13,18-22H2,1-3H3,(H,39,46)(H,40,48)(H,41,47).
What are the key properties of methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate?
methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate has a molecular weight of 716.84 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate is sourced from PubChem (CID 78118714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).