2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid

C22H34N6O7 — CID 90249022

IUPAC2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
SMILESCCCC[C@@H]1NC(=O)[C@@H]2CC[C@H]3C[C@@H](CN)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N32
InChIInChI=1S/C22H34N6O7/c1-2-3-4-13-19(32)24-10-16(29)25-14(8-17(30)31)20(33)27-18-11(9-23)7-12-5-6-15(21(34)26-13)28(12)22(18)35/h11-15,18H,2-10,23H2,1H3,(H,24,32)(H,25,29)(H,26,34)(H,27,33)(H,30,31)/t11-,12-,13-,14-,15-,18+/m0/s1
InChIKeyCMKRWOALQCYONU-DFIGXFEKSA-N
MW494.55 g/mol
LogP-2.43
Rot. Bonds6

About 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid

2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid (PubChem CID 90249022) has the molecular formula C22H34N6O7 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
PubChem CID90249022
Molecular FormulaC22H34N6O7
Molecular Weight494.55 g/mol
Exact Mass494.25
IUPAC Name2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
SMILESCCCC[C@@H]1NC(=O)[C@@H]2CC[C@H]3C[C@@H](CN)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N32
InChIInChI=1S/C22H34N6O7/c1-2-3-4-13-19(32)24-10-16(29)25-14(8-17(30)31)20(33)27-18-11(9-23)7-12-5-6-15(21(34)26-13)28(12)22(18)35/h11-15,18H,2-10,23H2,1H3,(H,24,32)(H,25,29)(H,26,34)(H,27,33)(H,30,31)/t11-,12-,13-,14-,15-,18+/m0/s1
InChIKeyCMKRWOALQCYONU-DFIGXFEKSA-N
XLogP-2.43
TPSA200.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 5-2.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid with MolForge

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Related Compounds

N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide
CID 155632920
2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
CID 122463840
2-(3,6-dioxopiperazin-2-yl)acetic acid
CID 67867045
2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
CID 7408478
2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 11377535
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
CID 73108426
trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate
CID 59866559
2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136802
2-[(5S,8R,14R)-5-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136799
2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
CID 44552442
(3S)-3-(4-aminobutyl)piperazine-2,5-dione
CID 45115653

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid (CID 90249022) is 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid is CCCC[C@@H]1NC(=O)[C@@H]2CC[C@H]3C[C@@H](CN)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N32.
What is the InChIKey of 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid?
The InChIKey is CMKRWOALQCYONU-DFIGXFEKSA-N. The full InChI is InChI=1S/C22H34N6O7/c1-2-3-4-13-19(32)24-10-16(29)25-14(8-17(30)31)20(33)27-18-11(9-23)7-12-5-6-15(21(34)26-13)28(12)22(18)35/h11-15,18H,2-10,23H2,1H3,(H,24,32)(H,25,29)(H,26,34)(H,27,33)(H,30,31)/t11-,12-,13-,14-,15-,18+/m0/s1.
What are the key properties of 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid?
2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid has a molecular weight of 494.55 g/mol, XLogP of -2.43, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid is sourced from PubChem (CID 90249022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).