1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate

C57H79N9O11S — CID 169116708

IUPAC1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CN(C)CCCCC(NC(=O)C1(C(=O)O)CCC1)C(=O)Nc1ccc(COC(=O)N/C(N)=C(/C=C/c2ccccc2O)N2CCN(c3ccnc(OC4CCC4)c3)C3(CSC3)C2)cc1
InChIInChI=1S/C47H60N8O8S.C10H19NO3/c1-53(2)24-6-5-12-37(51-43(58)47(44(59)60)21-8-22-47)42(57)50-34-17-14-32(15-18-34)28-62-45(61)52-41(48)38(19-16-33-9-3-4-13-39(33)56)54-25-26-55(46(29-54)30-64-31-46)35-20-23-49-40(27-35)63-36-10-7-11-36;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h3-4,9,13-20,23,27,36-37,56H,5-8,10-12,21-22,24-26,28-31,48H2,1-2H3,(H,50,57)(H,51,58)(H,52,61)(H,59,60);8,12H,4-7H2,1-3H3/b19-16+,41-38-;
InChIKeyLESJFEVWKISEPL-DHVYSBFOSA-N
MW1098.38 g/mol
LogP6.88
Rot. Bonds19

About 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate

1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate (PubChem CID 169116708) has the molecular formula C57H79N9O11S and a molecular weight of 1098.38 g/mol. Its IUPAC name is 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate
PubChem CID169116708
Molecular FormulaC57H79N9O11S
Molecular Weight1098.38 g/mol
Exact Mass1097.56
IUPAC Name1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CN(C)CCCCC(NC(=O)C1(C(=O)O)CCC1)C(=O)Nc1ccc(COC(=O)N/C(N)=C(/C=C/c2ccccc2O)N2CCN(c3ccnc(OC4CCC4)c3)C3(CSC3)C2)cc1
InChIInChI=1S/C47H60N8O8S.C10H19NO3/c1-53(2)24-6-5-12-37(51-43(58)47(44(59)60)21-8-22-47)42(57)50-34-17-14-32(15-18-34)28-62-45(61)52-41(48)38(19-16-33-9-3-4-13-39(33)56)54-25-26-55(46(29-54)30-64-31-46)35-20-23-49-40(27-35)63-36-10-7-11-36;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h3-4,9,13-20,23,27,36-37,56H,5-8,10-12,21-22,24-26,28-31,48H2,1-2H3,(H,50,57)(H,51,58)(H,52,61)(H,59,60);8,12H,4-7H2,1-3H3/b19-16+,41-38-;
InChIKeyLESJFEVWKISEPL-DHVYSBFOSA-N
XLogP6.88
TPSA261.69 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001098.38
LogP ≤ 56.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 175922607
N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide
CID 169116728
1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 162683026
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
CID 170068923
1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 162683096
tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 140532678
N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-methylbuta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-(oxomethyl)cyclobutane-1-carboxamide;lanthanum
CID 162683121
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid
CID 156786662
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
CID 11155508
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate?
The IUPAC name of 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate (CID 169116708) is 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)CC1.CN(C)CCCCC(NC(=O)C1(C(=O)O)CCC1)C(=O)Nc1ccc(COC(=O)N/C(N)=C(/C=C/c2ccccc2O)N2CCN(c3ccnc(OC4CCC4)c3)C3(CSC3)C2)cc1.
What is the InChIKey of 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate?
The InChIKey is LESJFEVWKISEPL-DHVYSBFOSA-N. The full InChI is InChI=1S/C47H60N8O8S.C10H19NO3/c1-53(2)24-6-5-12-37(51-43(58)47(44(59)60)21-8-22-47)42(57)50-34-17-14-32(15-18-34)28-62-45(61)52-41(48)38(19-16-33-9-3-4-13-39(33)56)54-25-26-55(46(29-54)30-64-31-46)35-20-23-49-40(27-35)63-36-10-7-11-36;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h3-4,9,13-20,23,27,36-37,56H,5-8,10-12,21-22,24-26,28-31,48H2,1-2H3,(H,50,57)(H,51,58)(H,52,61)(H,59,60);8,12H,4-7H2,1-3H3/b19-16+,41-38-;.
What are the key properties of 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate?
1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate has a molecular weight of 1098.38 g/mol, XLogP of 6.88, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-[[(1Z,3E)-1-amino-2-[5-(2-cyclobutyloxy-4-pyridinyl)-2-thia-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)buta-1,3-dienyl]carbamoyloxymethyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid;tert-butyl 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 169116708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).