2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide

C29H48N8O9 — CID 163065289

IUPAC2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
SMILESCC(C)C[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIInChI=1S/C29H48N8O9/c1-13(2)10-17-26(43)34-18(11-20(30)39)25(42)32-15(5)24(41)35-22(14(3)4)28(45)36-23(16(6)38)29(46)37-9-7-8-19(37)27(44)31-12-21(40)33-17/h13-19,22-23,38H,7-12H2,1-6H3,(H2,30,39)(H,31,44)(H,32,42)(H,33,40)(H,34,43)(H,35,41)(H,36,45)/t15-,16+,17+,18+,19-,22+,23-/m0/s1
InChIKeyCWZRZUFYUGJERT-AHSSOFPSSA-N
MW652.75 g/mol
LogP-3.49
Rot. Bonds6

About 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide

2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide (PubChem CID 163065289) has the molecular formula C29H48N8O9 and a molecular weight of 652.75 g/mol. Its IUPAC name is 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
PubChem CID163065289
Molecular FormulaC29H48N8O9
Molecular Weight652.75 g/mol
Exact Mass652.35
IUPAC Name2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
SMILESCC(C)C[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIInChI=1S/C29H48N8O9/c1-13(2)10-17-26(43)34-18(11-20(30)39)25(42)32-15(5)24(41)35-22(14(3)4)28(45)36-23(16(6)38)29(46)37-9-7-8-19(37)27(44)31-12-21(40)33-17/h13-19,22-23,38H,7-12H2,1-6H3,(H2,30,39)(H,31,44)(H,32,42)(H,33,40)(H,34,43)(H,35,41)(H,36,45)/t15-,16+,17+,18+,19-,22+,23-/m0/s1
InChIKeyCWZRZUFYUGJERT-AHSSOFPSSA-N
XLogP-3.49
TPSA258.23 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 5-3.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide with MolForge

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Related Compounds

2-[(3R,9S,12S,15S,18S,21S)-3-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-18-yl]acetamide
CID 162977270
2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 10940750
2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
CID 10144539
3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
CID 11147402
(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 162999804
3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal
CID 102287187
3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid
CID 131955140
2-[(3S,6S,9S,12S,15S,18S,21S)-6-benzyl-9-(hydroxymethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]acetamide
CID 101289731
(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163101415
(3S,6S,9S,12S,15S,18S,27S)-12-(hydroxymethyl)-3,6,9-tris[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 15427683
3-[(3R,9S,12S,15R,18S,21S,24S,27S,33R,36S,39S,42S,45S,48S,51S,57R,60S,63R,66S,69S,72S,75S,78R,81S,84S,87S,90S,93S,96S)-66,72,84-tris(4-aminobutyl)-87-(2-amino-2-oxoethyl)-21-benzyl-24,93-bis[(2S)-butan-2-yl]-36,42-bis[(1S)-1-hydroxyethyl]-12,60,69,90-tetrakis(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-45-methyl-48,51-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontaoxo-18,39,75-tri(propan-2-yl)-3,15,33,57,63,78-hexakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontazatricyclo[94.3.0.027,31]nonanonacontan-9-yl]propanoic acid
CID 44559665
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide?
The IUPAC name of 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide (CID 163065289) is 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide.
What is the SMILES notation for 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide?
The canonical SMILES for 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide is CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O.
What is the InChIKey of 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide?
The InChIKey is CWZRZUFYUGJERT-AHSSOFPSSA-N. The full InChI is InChI=1S/C29H48N8O9/c1-13(2)10-17-26(43)34-18(11-20(30)39)25(42)32-15(5)24(41)35-22(14(3)4)28(45)36-23(16(6)38)29(46)37-9-7-8-19(37)27(44)31-12-21(40)33-17/h13-19,22-23,38H,7-12H2,1-6H3,(H2,30,39)(H,31,44)(H,32,42)(H,33,40)(H,34,43)(H,35,41)(H,36,45)/t15-,16+,17+,18+,19-,22+,23-/m0/s1.
What are the key properties of 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide?
2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide has a molecular weight of 652.75 g/mol, XLogP of -3.49, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide is sourced from PubChem (CID 163065289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).