2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate

C45H50ClN5O8 — CID 166955209

IUPAC2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate
SMILESCC(C)COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OCC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C45H50ClN5O8/c1-27(2)25-58-40(52)20-19-36(42(54)47-33-14-6-5-7-15-33)49-45(57)39(24-41(53)59-26-28(3)4)51-44(56)38(22-30-13-10-12-29-11-8-9-16-34(29)30)50-43(55)37-23-31-21-32(46)17-18-35(31)48-37/h5-18,21,23,27-28,36,38-39,48H,19-20,22,24-26H2,1-4H3,(H,47,54)(H,49,57)(H,50,55)(H,51,56)/t36-,38-,39-/m0/s1
InChIKeyWZKBEYOCRJNWMS-MINDXDAISA-N
MW824.38 g/mol
LogP6.49
Rot. Bonds19

About 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate

2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate (PubChem CID 166955209) has the molecular formula C45H50ClN5O8 and a molecular weight of 824.38 g/mol. Its IUPAC name is 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate
PubChem CID166955209
Molecular FormulaC45H50ClN5O8
Molecular Weight824.38 g/mol
Exact Mass823.33
IUPAC Name2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate
SMILESCC(C)COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OCC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C45H50ClN5O8/c1-27(2)25-58-40(52)20-19-36(42(54)47-33-14-6-5-7-15-33)49-45(57)39(24-41(53)59-26-28(3)4)51-44(56)38(22-30-13-10-12-29-11-8-9-16-34(29)30)50-43(55)37-23-31-21-32(46)17-18-35(31)48-37/h5-18,21,23,27-28,36,38-39,48H,19-20,22,24-26H2,1-4H3,(H,47,54)(H,49,57)(H,50,55)(H,51,56)/t36-,38-,39-/m0/s1
InChIKeyWZKBEYOCRJNWMS-MINDXDAISA-N
XLogP6.49
TPSA184.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.38
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 155514892
4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
CID 172874893
5-chloro-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1H-indole-2-carboxamide
CID 46558117
5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
CID 15068488
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]pentanoate
CID 141106091
5-chloro-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 38557691
5-chloro-N-(1-hydroxypropan-2-yl)-1H-indole-2-carboxamide
CID 78856647
5-chloro-N-[1-oxo-3-phenyl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-indole-2-carboxamide
CID 54053006

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate?
The IUPAC name of 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate (CID 166955209) is 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate?
The canonical SMILES for 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate is CC(C)COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OCC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate?
The InChIKey is WZKBEYOCRJNWMS-MINDXDAISA-N. The full InChI is InChI=1S/C45H50ClN5O8/c1-27(2)25-58-40(52)20-19-36(42(54)47-33-14-6-5-7-15-33)49-45(57)39(24-41(53)59-26-28(3)4)51-44(56)38(22-30-13-10-12-29-11-8-9-16-34(29)30)50-43(55)37-23-31-21-32(46)17-18-35(31)48-37/h5-18,21,23,27-28,36,38-39,48H,19-20,22,24-26H2,1-4H3,(H,47,54)(H,49,57)(H,50,55)(H,51,56)/t36-,38-,39-/m0/s1.
What are the key properties of 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate?
2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate has a molecular weight of 824.38 g/mol, XLogP of 6.49, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 166955209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).