(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid

C49H80N6O13 — CID 162961246

IUPAC(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](C)O)[C@H](O)CC(=O)O[C@H](C(=O)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)O)C(C)C
InChIInChI=1S/C49H80N6O13/c1-14-29(8)40(52-46(62)41(31(10)56)53-45(61)34(50-11)22-26(2)3)38(57)25-39(58)68-43(28(6)7)42(59)30(9)44(60)51-35(23-27(4)5)47(63)55-21-15-16-36(55)48(64)54(12)37(49(65)66)24-32-17-19-33(67-13)20-18-32/h17-20,26-31,34-38,40-41,43,50,56-57H,14-16,21-25H2,1-13H3,(H,51,60)(H,52,62)(H,53,61)(H,65,66)/t29-,30+,31-,34-,35-,36+,37-,38+,40-,41+,43-/m0/s1
InChIKeyKZACQVWCRKCHOG-SARNBHMXSA-N
MW961.21 g/mol
LogP2.23
Rot. Bonds28

About (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid

(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 162961246) has the molecular formula C49H80N6O13 and a molecular weight of 961.21 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID162961246
Molecular FormulaC49H80N6O13
Molecular Weight961.21 g/mol
Exact Mass960.58
IUPAC Name(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](C)O)[C@H](O)CC(=O)O[C@H](C(=O)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)O)C(C)C
InChIInChI=1S/C49H80N6O13/c1-14-29(8)40(52-46(62)41(31(10)56)53-45(61)34(50-11)22-26(2)3)38(57)25-39(58)68-43(28(6)7)42(59)30(9)44(60)51-35(23-27(4)5)47(63)55-21-15-16-36(55)48(64)54(12)37(49(65)66)24-32-17-19-33(67-13)20-18-32/h17-20,26-31,34-38,40-41,43,50,56-57H,14-16,21-25H2,1-13H3,(H,51,60)(H,52,62)(H,53,61)(H,65,66)/t29-,30+,31-,34-,35-,36+,37-,38+,40-,41+,43-/m0/s1
InChIKeyKZACQVWCRKCHOG-SARNBHMXSA-N
XLogP2.23
TPSA270.31 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.21
LogP ≤ 52.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid with MolForge

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Related Compounds

(2R)-1-[(2S)-2-[[(2S,4S)-4-[[(4R,5S)-4-[[(3R)-2-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoyl]oxybutanoyl]amino]-3-hydroxy-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 59886254
methyl (3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylheptanoate
CID 10841083
benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680874
[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
CID 59211776
benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 90708826
[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
CID 59680904
[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate
CID 147848620
benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90662567
methyl (2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-3-[3-(4-methoxyphenyl)propanoyloxy]butanoate
CID 90662493
[(3S,4R,5S)-3-hydroxy-5-methyl-1-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]oxy-1-oxoheptan-4-yl]azanium
CID 59680863
(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-3-(4-ethoxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 10373649
[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (3S,4R,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 10396675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid (CID 162961246) is (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](C)O)[C@H](O)CC(=O)O[C@H](C(=O)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is KZACQVWCRKCHOG-SARNBHMXSA-N. The full InChI is InChI=1S/C49H80N6O13/c1-14-29(8)40(52-46(62)41(31(10)56)53-45(61)34(50-11)22-26(2)3)38(57)25-39(58)68-43(28(6)7)42(59)30(9)44(60)51-35(23-27(4)5)47(63)55-21-15-16-36(55)48(64)54(12)37(49(65)66)24-32-17-19-33(67-13)20-18-32/h17-20,26-31,34-38,40-41,43,50,56-57H,14-16,21-25H2,1-13H3,(H,51,60)(H,52,62)(H,53,61)(H,65,66)/t29-,30+,31-,34-,35-,36+,37-,38+,40-,41+,43-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 961.21 g/mol, XLogP of 2.23, 28 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 162961246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).