2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid

C37H51N5O7S — CID 123661768

IUPAC2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid
SMILESCC1=CC=C(c2nc(C(=O)NC(/C=N/C3CCOCC3)C(N)C(=O)O)cs2)CC1CCCC(C)C(=O)C(N)CCC(=O)OCC1C=CC=CC1
InChIInChI=1S/C37H51N5O7S/c1-23-11-12-27(36-42-31(22-50-36)35(45)41-30(33(39)37(46)47)20-40-28-15-17-48-18-16-28)19-26(23)10-6-7-24(2)34(44)29(38)13-14-32(43)49-21-25-8-4-3-5-9-25/h3-5,8,11-12,20,22,24-26,28-30,33H,6-7,9-10,13-19,21,38-39H2,1-2H3,(H,41,45)(H,46,47)/b40-20+
InChIKeyXDCCEJWUSFIFSY-KPRPFPDJSA-N
MW709.91 g/mol
LogP4.41
Rot. Bonds18

About 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid

2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid (PubChem CID 123661768) has the molecular formula C37H51N5O7S and a molecular weight of 709.91 g/mol. Its IUPAC name is 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid
PubChem CID123661768
Molecular FormulaC37H51N5O7S
Molecular Weight709.91 g/mol
Exact Mass709.35
IUPAC Name2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid
SMILESCC1=CC=C(c2nc(C(=O)NC(/C=N/C3CCOCC3)C(N)C(=O)O)cs2)CC1CCCC(C)C(=O)C(N)CCC(=O)OCC1C=CC=CC1
InChIInChI=1S/C37H51N5O7S/c1-23-11-12-27(36-42-31(22-50-36)35(45)41-30(33(39)37(46)47)20-40-28-15-17-48-18-16-28)19-26(23)10-6-7-24(2)34(44)29(38)13-14-32(43)49-21-25-8-4-3-5-9-25/h3-5,8,11-12,20,22,24-26,28-30,33H,6-7,9-10,13-19,21,38-39H2,1-2H3,(H,41,45)(H,46,47)/b40-20+
InChIKeyXDCCEJWUSFIFSY-KPRPFPDJSA-N
XLogP4.41
TPSA196.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid with MolForge

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Related Compounds

(4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
CID 162529949
(7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid
CID 123324128
4-[[2-[1-Acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid
CID 123412507
[[1-[4-[[5-Amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate
CID 123638426
[2-[4-[4-[[9-(4-Aminobutoxy)-2-carboxy-6-methyldeca-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-2-yl-(ethoxymethyl)amino]-4-methylhex-1-en-3-yl]-[2-[ethyl(methyl)amino]propanoyl]-dimethylazanium
CID 124027134
prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate
CID 129207934
[1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate
CID 129208145
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,5-dien-1-yl-2-methylpentanoic acid
CID 146342602
[[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
CID 155180836
(2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid
CID 155180837
[[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
CID 166688010
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
CID 168969039

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid?
The IUPAC name of 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid (CID 123661768) is 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid.
What is the SMILES notation for 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid?
The canonical SMILES for 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid is CC1=CC=C(c2nc(C(=O)NC(/C=N/C3CCOCC3)C(N)C(=O)O)cs2)CC1CCCC(C)C(=O)C(N)CCC(=O)OCC1C=CC=CC1.
What is the InChIKey of 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid?
The InChIKey is XDCCEJWUSFIFSY-KPRPFPDJSA-N. The full InChI is InChI=1S/C37H51N5O7S/c1-23-11-12-27(36-42-31(22-50-36)35(45)41-30(33(39)37(46)47)20-40-28-15-17-48-18-16-28)19-26(23)10-6-7-24(2)34(44)29(38)13-14-32(43)49-21-25-8-4-3-5-9-25/h3-5,8,11-12,20,22,24-26,28-30,33H,6-7,9-10,13-19,21,38-39H2,1-2H3,(H,41,45)(H,46,47)/b40-20+.
What are the key properties of 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid?
2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid has a molecular weight of 709.91 g/mol, XLogP of 4.41, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-[5-[6-amino-9-(cyclohexa-2,4-dien-1-ylmethoxy)-4-methyl-5,9-dioxononyl]-4-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-(oxan-4-ylimino)butanoic acid is sourced from PubChem (CID 123661768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).