(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

C28H38N8O6 — CID 71578012

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H]1Cc2cn(nn2)CCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C28H38N8O6/c1-17(29-2)24(37)32-22-15-19-16-35(34-33-19)12-6-10-20(28(41)42)30-25(38)21(14-18-8-4-3-5-9-18)31-26(39)23-11-7-13-36(23)27(22)40/h3-5,8-9,16-17,20-23,29H,6-7,10-15H2,1-2H3,(H,30,38)(H,31,39)(H,32,37)(H,41,42)/t17-,20-,21-,22-,23-/m0/s1
InChIKeyXRPFCXHWQQZYRM-RSYUGDCRSA-N
MW582.66 g/mol
LogP-1.00
Rot. Bonds6

About (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

(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 (PubChem CID 71578012) has the molecular formula C28H38N8O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71578012
Molecular FormulaC28H38N8O6
Molecular Weight582.66 g/mol
Exact Mass582.29
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H]1Cc2cn(nn2)CCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C28H38N8O6/c1-17(29-2)24(37)32-22-15-19-16-35(34-33-19)12-6-10-20(28(41)42)30-25(38)21(14-18-8-4-3-5-9-18)31-26(39)23-11-7-13-36(23)27(22)40/h3-5,8-9,16-17,20-23,29H,6-7,10-15H2,1-2H3,(H,30,38)(H,31,39)(H,32,37)(H,41,42)/t17-,20-,21-,22-,23-/m0/s1
InChIKeyXRPFCXHWQQZYRM-RSYUGDCRSA-N
XLogP-1.00
TPSA187.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 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 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
(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
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
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-[(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H]1Cc2cn(nn2)CCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is XRPFCXHWQQZYRM-RSYUGDCRSA-N. The full InChI is InChI=1S/C28H38N8O6/c1-17(29-2)24(37)32-22-15-19-16-35(34-33-19)12-6-10-20(28(41)42)30-25(38)21(14-18-8-4-3-5-9-18)31-26(39)23-11-7-13-36(23)27(22)40/h3-5,8-9,16-17,20-23,29H,6-7,10-15H2,1-2H3,(H,30,38)(H,31,39)(H,32,37)(H,41,42)/t17-,20-,21-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.66 g/mol, XLogP of -1.00, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71578012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).