methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate

C38H60N6O10 — CID 89145172

IUPACmethyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCCC[C@@H](NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)OCCCCON(O)O
InChIInChI=1S/C38H60N6O10/c1-8-9-18-29(35(47)53-20-12-13-21-54-44(50)51)39-33(45)30(22-27-24-42(37(49)52-7)32-19-11-10-17-28(27)32)40-34(46)31(23-38(4,5)6)41-36(48)43-25(2)15-14-16-26(43)3/h10-11,17,19,24-26,29-31,50-51H,8-9,12-16,18,20-23H2,1-7H3,(H,39,45)(H,40,46)(H,41,48)/t25?,26?,29-,30?,31?/m1/s1
InChIKeyRSOXYAUKBKBQAG-IVYHEVIASA-N
MW760.93 g/mol
LogP5.07
Rot. Bonds18

About methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate

methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 89145172) has the molecular formula C38H60N6O10 and a molecular weight of 760.93 g/mol. Its IUPAC name is methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID89145172
Molecular FormulaC38H60N6O10
Molecular Weight760.93 g/mol
Exact Mass760.44
IUPAC Namemethyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCCC[C@@H](NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)OCCCCON(O)O
InChIInChI=1S/C38H60N6O10/c1-8-9-18-29(35(47)53-20-12-13-21-54-44(50)51)39-33(45)30(22-27-24-42(37(49)52-7)32-19-11-10-17-28(27)32)40-34(46)31(23-38(4,5)6)41-36(48)43-25(2)15-14-16-26(43)3/h10-11,17,19,24-26,29-31,50-51H,8-9,12-16,18,20-23H2,1-7H3,(H,39,45)(H,40,46)(H,41,48)/t25?,26?,29-,30?,31?/m1/s1
InChIKeyRSOXYAUKBKBQAG-IVYHEVIASA-N
XLogP5.07
TPSA201.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.93
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate with MolForge

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Related Compounds

methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 70639613
sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
CID 16759603
N-[1-[[1-[[(1S)-1-azidopentyl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-2,6-dimethylpiperidine-1-carboxamide
CID 70965801
tert-butyl 2-chloro-3-[(2R)-2-[[(2S)-3-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]-3-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
CID 11803248
sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
CID 142735233
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
(2R)-2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid
CID 10531709
methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate
CID 160843672
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
CID 71490094
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
(2R)-N-[(2R,5S)-5-acetyl-1-(2-bromo-1H-indol-3-yl)-3-oxooct-7-en-2-yl]-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methylpentanamide;2-cyclopropyl-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-[(2R,5R)-1-(2-methyl-1H-indol-3-yl)-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]-4-oxobutanamide;methyl 3-[(2R,5S)-2-[[(2R)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-3-oxo-5-(1H-1,2,4-triazol-5-yl)nonyl]indole-1-carboxylate
CID 162083958

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate (CID 89145172) is methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate is CCCC[C@@H](NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)OCCCCON(O)O.
What is the InChIKey of methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is RSOXYAUKBKBQAG-IVYHEVIASA-N. The full InChI is InChI=1S/C38H60N6O10/c1-8-9-18-29(35(47)53-20-12-13-21-54-44(50)51)39-33(45)30(22-27-24-42(37(49)52-7)32-19-11-10-17-28(27)32)40-34(46)31(23-38(4,5)6)41-36(48)43-25(2)15-14-16-26(43)3/h10-11,17,19,24-26,29-31,50-51H,8-9,12-16,18,20-23H2,1-7H3,(H,39,45)(H,40,46)(H,41,48)/t25?,26?,29-,30?,31?/m1/s1.
What are the key properties of methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate?
methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 760.93 g/mol, XLogP of 5.07, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 89145172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).