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

C32H45N9O7 — CID 123298623

IUPACmethyl 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
SMILESCNC(C)C(=O)NC1CC(=O)NCc2cn(nn2)CCCCC(C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C32H45N9O7/c1-20(33-2)28(43)37-25-17-27(42)34-18-22-19-40(39-38-22)14-8-7-12-23(32(47)48-3)35-29(44)24(16-21-10-5-4-6-11-21)36-30(45)26-13-9-15-41(26)31(25)46/h4-6,10-11,19-20,23-26,33H,7-9,12-18H2,1-3H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)
InChIKeyHSGWUIKLFWCZSQ-UHFFFAOYSA-N
MW667.77 g/mol
LogP-1.06
Rot. Bonds6

About 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

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 (PubChem CID 123298623) has the molecular formula C32H45N9O7 and a molecular weight of 667.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123298623
Molecular FormulaC32H45N9O7
Molecular Weight667.77 g/mol
Exact Mass667.34
IUPAC Namemethyl 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
SMILESCNC(C)C(=O)NC1CC(=O)NCc2cn(nn2)CCCCC(C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C32H45N9O7/c1-20(33-2)28(43)37-25-17-27(42)34-18-22-19-40(39-38-22)14-8-7-12-23(32(47)48-3)35-29(44)24(16-21-10-5-4-6-11-21)36-30(45)26-13-9-15-41(26)31(25)46/h4-6,10-11,19-20,23-26,33H,7-9,12-18H2,1-3H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)
InChIKeyHSGWUIKLFWCZSQ-UHFFFAOYSA-N
XLogP-1.06
TPSA205.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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 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
(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
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
(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
(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
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
(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
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
(2S)-N-[(5S,11S,14S,20S,27S)-11,27-dibenzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-2,10,13,19,26,29-hexaoxo-1,9,12,18,25,28-hexazatetracyclo[28.3.0.03,5.014,18]tritriacontan-20-yl]-2-(methylamino)propanamide
CID 166662778
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C)C(=O)NC1CC(=O)NCc2cn(nn2)CCCCC(C(=O)OC)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is HSGWUIKLFWCZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N9O7/c1-20(33-2)28(43)37-25-17-27(42)34-18-22-19-40(39-38-22)14-8-7-12-23(32(47)48-3)35-29(44)24(16-21-10-5-4-6-11-21)36-30(45)26-13-9-15-41(26)31(25)46/h4-6,10-11,19-20,23-26,33H,7-9,12-18H2,1-3H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43).
What are the key properties of 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?
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 has a molecular weight of 667.77 g/mol, XLogP of -1.06, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123298623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).