2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid

C129H201N15O30 — CID 159051237

IUPAC2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid
SMILESCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(CC)C(=O)NCC(C)C)C(=O)O.CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)C(C)C)C(=O)O)C(=O)NCC(C)C.CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(C)=O)C(=O)O)C(=O)NCC(C)C.CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)C(C)(C)C)C(=O)O)C(=O)NCC(C)C.CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)C1CCC1)C(=O)O)C(=O)NCC(C)C
InChIInChI=1S/C27H41N3O6.C27H43N3O6.C26H41N3O6.C25H39N3O6.C24H37N3O6/c1-4-19(25(33)28-16-17(2)3)14-23(31)21(13-18-9-6-5-7-10-18)29-24(32)15-22(27(35)36)30-26(34)20-11-8-12-20;1-7-19(24(33)28-16-17(2)3)14-22(31)20(13-18-11-9-8-10-12-18)29-23(32)15-21(25(34)35)30-26(36)27(4,5)6;1-6-19(25(33)27-15-16(2)3)13-22(30)20(12-18-10-8-7-9-11-18)28-23(31)14-21(26(34)35)29-24(32)17(4)5;1-5-18(24(32)26-15-16(3)4)13-21(29)19(12-17-10-8-7-9-11-17)27-23(31)14-20(25(33)34)28-22(30)6-2;1-5-18(23(31)25-14-15(2)3)12-21(29)19(11-17-9-7-6-8-10-17)27-22(30)13-20(24(32)33)26-16(4)28/h5-7,9-10,17,19-23,31H,4,8,11-16H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)(H,35,36);8-12,17,19-22,31H,7,13-16H2,1-6H3,(H,28,33)(H,29,32)(H,30,36)(H,34,35);7-11,16-17,19-22,30H,6,12-15H2,1-5H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35);7-11,16,18-21,29H,5-6,12-15H2,1-4H3,(H,26,32)(H,27,31)(H,28,30)(H,33,34);6-10,15,18-21,29H,5,11-14H2,1-4H3,(H,25,31)(H,26,28)(H,27,30)(H,32,33)/t19-,21+,22+,23+;19-,20+,21+,22+;19?,20-,21-,22-;18?,19-,20-,21-;18-,19+,20?,21+/m11001/s1
InChIKeyJXHGOEJIDBPGRX-OKIFMWBTSA-N
MW2442.10 g/mol
LogP9.05
Rot. Bonds73

About 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid

2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid (PubChem CID 159051237) has the molecular formula C129H201N15O30 and a molecular weight of 2442.10 g/mol. Its IUPAC name is 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid
PubChem CID159051237
Molecular FormulaC129H201N15O30
Molecular Weight2442.10 g/mol
Exact Mass2440.47
IUPAC Name2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid
SMILESCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(CC)C(=O)NCC(C)C)C(=O)O.CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)C(C)C)C(=O)O)C(=O)NCC(C)C.CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(C)=O)C(=O)O)C(=O)NCC(C)C.CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)C(C)(C)C)C(=O)O)C(=O)NCC(C)C.CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)C1CCC1)C(=O)O)C(=O)NCC(C)C
InChIInChI=1S/C27H41N3O6.C27H43N3O6.C26H41N3O6.C25H39N3O6.C24H37N3O6/c1-4-19(25(33)28-16-17(2)3)14-23(31)21(13-18-9-6-5-7-10-18)29-24(32)15-22(27(35)36)30-26(34)20-11-8-12-20;1-7-19(24(33)28-16-17(2)3)14-22(31)20(13-18-11-9-8-10-12-18)29-23(32)15-21(25(34)35)30-26(36)27(4,5)6;1-6-19(25(33)27-15-16(2)3)13-22(30)20(12-18-10-8-7-9-11-18)28-23(31)14-21(26(34)35)29-24(32)17(4)5;1-5-18(24(32)26-15-16(3)4)13-21(29)19(12-17-10-8-7-9-11-17)27-23(31)14-20(25(33)34)28-22(30)6-2;1-5-18(23(31)25-14-15(2)3)12-21(29)19(11-17-9-7-6-8-10-17)27-22(30)13-20(24(32)33)26-16(4)28/h5-7,9-10,17,19-23,31H,4,8,11-16H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)(H,35,36);8-12,17,19-22,31H,7,13-16H2,1-6H3,(H,28,33)(H,29,32)(H,30,36)(H,34,35);7-11,16-17,19-22,30H,6,12-15H2,1-5H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35);7-11,16,18-21,29H,5-6,12-15H2,1-4H3,(H,26,32)(H,27,31)(H,28,30)(H,33,34);6-10,15,18-21,29H,5,11-14H2,1-4H3,(H,25,31)(H,26,28)(H,27,30)(H,32,33)/t19-,21+,22+,23+;19-,20+,21+,22+;19?,20-,21-,22-;18?,19-,20-,21-;18-,19+,20?,21+/m11001/s1
InChIKeyJXHGOEJIDBPGRX-OKIFMWBTSA-N
XLogP9.05
TPSA724.15 Ų
H-Bond Donors25
H-Bond Acceptors25
Rotatable Bonds73
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002442.10
LogP ≤ 59.05
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1025

Analyze 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid
CID 58846432
4-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid
CID 58846431
(2S)-4-[[(2S,3S,5R)-8-acetyloxy-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenyloctan-2-yl]amino]-2-(3-methylbutanoylamino)-4-oxobutanoic acid
CID 10438147
cis-(1R,3S)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide
CID 68846251
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 167024634
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate
CID 15948489
N-[4-[(2-hydroxy-3-phenylpropyl)amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 111102571
N-[(4S,7R)-7-acetyl-1-amino-9-methyl-5-oxodecan-4-yl]cyclopentanecarboxamide;N-[(4S,7R)-7-acetyl-1-amino-9-methyl-5-oxodecan-4-yl]cyclopropanecarboxamide;N-[(4S,7R)-7-acetyl-1-amino-9-methyl-5-oxodecan-4-yl]-2-phenylacetamide;N-[(5S,8R)-8-acetyl-1-amino-10-methyl-6-oxoundecan-5-yl]cyclopentanecarboxamide;N-[(5S,8R)-8-acetyl-1-amino-10-methyl-6-oxoundecan-5-yl]cyclopropanecarboxamide;(2R)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-(2-methylpropyl)-4-oxopentanamide;sulfane
CID 160849908

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid?
The IUPAC name of 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid (CID 159051237) is 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid.
What is the SMILES notation for 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid?
The canonical SMILES for 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid is CCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(CC)C(=O)NCC(C)C)C(=O)O.CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)C(C)C)C(=O)O)C(=O)NCC(C)C.CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(C)=O)C(=O)O)C(=O)NCC(C)C.CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)C(C)(C)C)C(=O)O)C(=O)NCC(C)C.CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)C1CCC1)C(=O)O)C(=O)NCC(C)C.
What is the InChIKey of 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid?
The InChIKey is JXHGOEJIDBPGRX-OKIFMWBTSA-N. The full InChI is InChI=1S/C27H41N3O6.C27H43N3O6.C26H41N3O6.C25H39N3O6.C24H37N3O6/c1-4-19(25(33)28-16-17(2)3)14-23(31)21(13-18-9-6-5-7-10-18)29-24(32)15-22(27(35)36)30-26(34)20-11-8-12-20;1-7-19(24(33)28-16-17(2)3)14-22(31)20(13-18-11-9-8-10-12-18)29-23(32)15-21(25(34)35)30-26(36)27(4,5)6;1-6-19(25(33)27-15-16(2)3)13-22(30)20(12-18-10-8-7-9-11-18)28-23(31)14-21(26(34)35)29-24(32)17(4)5;1-5-18(24(32)26-15-16(3)4)13-21(29)19(12-17-10-8-7-9-11-17)27-23(31)14-20(25(33)34)28-22(30)6-2;1-5-18(23(31)25-14-15(2)3)12-21(29)19(11-17-9-7-6-8-10-17)27-22(30)13-20(24(32)33)26-16(4)28/h5-7,9-10,17,19-23,31H,4,8,11-16H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)(H,35,36);8-12,17,19-22,31H,7,13-16H2,1-6H3,(H,28,33)(H,29,32)(H,30,36)(H,34,35);7-11,16-17,19-22,30H,6,12-15H2,1-5H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35);7-11,16,18-21,29H,5-6,12-15H2,1-4H3,(H,26,32)(H,27,31)(H,28,30)(H,33,34);6-10,15,18-21,29H,5,11-14H2,1-4H3,(H,25,31)(H,26,28)(H,27,30)(H,32,33)/t19-,21+,22+,23+;19-,20+,21+,22+;19?,20-,21-,22-;18?,19-,20-,21-;18-,19+,20?,21+/m11001/s1.
What are the key properties of 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid?
2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid has a molecular weight of 2442.10 g/mol, XLogP of 9.05, 73 rotatable bonds, 25 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(cyclobutanecarbonylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-2-(2,2-dimethylpropanoylamino)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-4-oxo-2-(propanoylamino)butanoic acid is sourced from PubChem (CID 159051237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).