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

C30H42N8O6 — CID 71576836

IUPACmethyl (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
SMILESCN[C@@H](C)C(=O)N[C@@H]1Cc2cn(nn2)CCCC[C@@H](C(=O)OC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H42N8O6/c1-19(31-2)26(39)34-24-17-21-18-37(36-35-21)14-8-7-12-22(30(43)44-3)32-27(40)23(16-20-10-5-4-6-11-20)33-28(41)25-13-9-15-38(25)29(24)42/h4-6,10-11,18-19,22-25,31H,7-9,12-17H2,1-3H3,(H,32,40)(H,33,41)(H,34,39)/t19-,22-,23-,24+,25-/m0/s1
InChIKeyNMSASYDXOJUOCO-FTSNLURZSA-N
MW610.72 g/mol
LogP-0.53
Rot. Bonds6

About 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

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 (PubChem CID 71576836) has the molecular formula C30H42N8O6 and a molecular weight of 610.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID71576836
Molecular FormulaC30H42N8O6
Molecular Weight610.72 g/mol
Exact Mass610.32
IUPAC Namemethyl (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
SMILESCN[C@@H](C)C(=O)N[C@@H]1Cc2cn(nn2)CCCC[C@@H](C(=O)OC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H42N8O6/c1-19(31-2)26(39)34-24-17-21-18-37(36-35-21)14-8-7-12-22(30(43)44-3)32-27(40)23(16-20-10-5-4-6-11-20)33-28(41)25-13-9-15-38(25)29(24)42/h4-6,10-11,18-19,22-25,31H,7-9,12-17H2,1-3H3,(H,32,40)(H,33,41)(H,34,39)/t19-,22-,23-,24+,25-/m0/s1
InChIKeyNMSASYDXOJUOCO-FTSNLURZSA-N
XLogP-0.53
TPSA176.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(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 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
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
(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
(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
(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
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@@H](C)C(=O)N[C@@H]1Cc2cn(nn2)CCCC[C@@H](C(=O)OC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is NMSASYDXOJUOCO-FTSNLURZSA-N. The full InChI is InChI=1S/C30H42N8O6/c1-19(31-2)26(39)34-24-17-21-18-37(36-35-21)14-8-7-12-22(30(43)44-3)32-27(40)23(16-20-10-5-4-6-11-20)33-28(41)25-13-9-15-38(25)29(24)42/h4-6,10-11,18-19,22-25,31H,7-9,12-17H2,1-3H3,(H,32,40)(H,33,41)(H,34,39)/t19-,22-,23-,24+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 610.72 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71576836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).