2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C113H147N17O16S3 — CID 170416506

IUPAC2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCC1=N[C@@]2(CCCN(C(=O)c3cnn(C)c3)C2)C(=O)N1Cc1ccc(-c2ccc(C(CCC)[C@@H]3NC4(CCN(CC5CCCC5)CC4)C(=O)N3Cc3ccc(-c4ccc(C(CCC)[C@H]5NC6(CCN(CC7CCCC7)CC6)C(=O)N5Cc5ccc(-c6ccccc6S(=O)(=O)Nc6noc(C)c6C)c(COCC)c5)cc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)cc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C113H147N17O16S3/c1-14-20-36-101-115-113(47-27-52-127(72-113)107(131)89-62-114-124(13)68-89)110(134)128(101)65-81-37-43-91(87(57-81)70-142-18-5)96-45-40-84(60-99(96)148(137,138)122-103-74(8)77(11)145-119-103)94(29-16-3)106-117-112(50-55-126(56-51-112)64-80-32-23-24-33-80)109(133)130(106)67-83-39-44-92(88(59-83)71-143-19-6)97-46-41-85(61-100(97)149(139,140)123-104-75(9)78(12)146-120-104)93(28-15-2)105-116-111(48-53-125(54-49-111)63-79-30-21-22-31-79)108(132)129(105)66-82-38-42-90(86(58-82)69-141-17-4)95-34-25-26-35-98(95)147(135,136)121-102-73(7)76(10)144-118-102/h25-26,34-35,37-46,57-62,68,79-80,93-94,105-106,116-117H,14-24,27-33,36,47-56,63-67,69-72H2,1-13H3,(H,118,121)(H,119,122)(H,120,123)/t93?,94?,105-,106+,113+/m0/s1
InChIKeyPPHSXUQZVWKSIA-GPHBWENCSA-N
MW2095.72 g/mol
LogP18.59
Rot. Bonds43

About 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170416506) has the molecular formula C113H147N17O16S3 and a molecular weight of 2095.72 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID170416506
Molecular FormulaC113H147N17O16S3
Molecular Weight2095.72 g/mol
Exact Mass2094.04
IUPAC Name2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCC1=N[C@@]2(CCCN(C(=O)c3cnn(C)c3)C2)C(=O)N1Cc1ccc(-c2ccc(C(CCC)[C@@H]3NC4(CCN(CC5CCCC5)CC4)C(=O)N3Cc3ccc(-c4ccc(C(CCC)[C@H]5NC6(CCN(CC7CCCC7)CC6)C(=O)N5Cc5ccc(-c6ccccc6S(=O)(=O)Nc6noc(C)c6C)c(COCC)c5)cc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)cc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C113H147N17O16S3/c1-14-20-36-101-115-113(47-27-52-127(72-113)107(131)89-62-114-124(13)68-89)110(134)128(101)65-81-37-43-91(87(57-81)70-142-18-5)96-45-40-84(60-99(96)148(137,138)122-103-74(8)77(11)145-119-103)94(29-16-3)106-117-112(50-55-126(56-51-112)64-80-32-23-24-33-80)109(133)130(106)67-83-39-44-92(88(59-83)71-143-19-6)97-46-41-85(61-100(97)149(139,140)123-104-75(9)78(12)146-120-104)93(28-15-2)105-116-111(48-53-125(54-49-111)63-79-30-21-22-31-79)108(132)129(105)66-82-38-42-90(86(58-82)69-141-17-4)95-34-25-26-35-98(95)147(135,136)121-102-73(7)76(10)144-118-102/h25-26,34-35,37-46,57-62,68,79-80,93-94,105-106,116-117H,14-24,27-33,36,47-56,63-67,69-72H2,1-13H3,(H,118,121)(H,119,122)(H,120,123)/t93?,94?,105-,106+,113+/m0/s1
InChIKeyPPHSXUQZVWKSIA-GPHBWENCSA-N
XLogP18.59
TPSA386.25 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002095.72
LogP ≤ 518.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170416506) is 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCC1=N[C@@]2(CCCN(C(=O)c3cnn(C)c3)C2)C(=O)N1Cc1ccc(-c2ccc(C(CCC)[C@@H]3NC4(CCN(CC5CCCC5)CC4)C(=O)N3Cc3ccc(-c4ccc(C(CCC)[C@H]5NC6(CCN(CC7CCCC7)CC6)C(=O)N5Cc5ccc(-c6ccccc6S(=O)(=O)Nc6noc(C)c6C)c(COCC)c5)cc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)cc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is PPHSXUQZVWKSIA-GPHBWENCSA-N. The full InChI is InChI=1S/C113H147N17O16S3/c1-14-20-36-101-115-113(47-27-52-127(72-113)107(131)89-62-114-124(13)68-89)110(134)128(101)65-81-37-43-91(87(57-81)70-142-18-5)96-45-40-84(60-99(96)148(137,138)122-103-74(8)77(11)145-119-103)94(29-16-3)106-117-112(50-55-126(56-51-112)64-80-32-23-24-33-80)109(133)130(106)67-83-39-44-92(88(59-83)71-143-19-6)97-46-41-85(61-100(97)149(139,140)123-104-75(9)78(12)146-120-104)93(28-15-2)105-116-111(48-53-125(54-49-111)63-79-30-21-22-31-79)108(132)129(105)66-82-38-42-90(86(58-82)69-141-17-4)95-34-25-26-35-98(95)147(135,136)121-102-73(7)76(10)144-118-102/h25-26,34-35,37-46,57-62,68,79-80,93-94,105-106,116-117H,14-24,27-33,36,47-56,63-67,69-72H2,1-13H3,(H,118,121)(H,119,122)(H,120,123)/t93?,94?,105-,106+,113+/m0/s1.
What are the key properties of 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 2095.72 g/mol, XLogP of 18.59, 43 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-[1-[4-[4-[[(5R)-2-butyl-9-(1-methylpyrazole-4-carbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butyl]-8-(cyclopentylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]-2-(ethoxymethyl)phenyl]-5-[1-[(2S)-8-(cyclopentylmethyl)-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-2-yl]butyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170416506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).