(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C34H55N3O6 — CID 156544694

IUPAC(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESC=C(CC(C)C)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC
InChIInChI=1S/C34H55N3O6/c1-10-23(4)31(36(7)24(5)19-22(2)3)29(42-8)21-30(38)37-18-14-17-28(37)32(43-9)25(6)33(39)35-27(34(40)41)20-26-15-12-11-13-16-26/h11-13,15-16,22-23,25,27-29,31-32H,5,10,14,17-21H2,1-4,6-9H3,(H,35,39)(H,40,41)/t23-,25+,27-,28-,29+,31-,32?/m0/s1
InChIKeyBBESTALGEGIKHG-GIGSPJIZSA-N
MW601.83 g/mol
LogP4.75
Rot. Bonds18

About (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 156544694) has the molecular formula C34H55N3O6 and a molecular weight of 601.83 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID156544694
Molecular FormulaC34H55N3O6
Molecular Weight601.83 g/mol
Exact Mass601.41
IUPAC Name(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESC=C(CC(C)C)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC
InChIInChI=1S/C34H55N3O6/c1-10-23(4)31(36(7)24(5)19-22(2)3)29(42-8)21-30(38)37-18-14-17-28(37)32(43-9)25(6)33(39)35-27(34(40)41)20-26-15-12-11-13-16-26/h11-13,15-16,22-23,25,27-29,31-32H,5,10,14,17-21H2,1-4,6-9H3,(H,35,39)(H,40,41)/t23-,25+,27-,28-,29+,31-,32?/m0/s1
InChIKeyBBESTALGEGIKHG-GIGSPJIZSA-N
XLogP4.75
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.83
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 174245038
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[formyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 88968163
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449
N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-nitroso-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 88950514
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 56841603
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 90231833
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 160522949
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 170065065
2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
CID 144647231
methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 130462393
2-[[3-[(2S)-1-[4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 155190360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 156544694) is (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is C=C(CC(C)C)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC.
What is the InChIKey of (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BBESTALGEGIKHG-GIGSPJIZSA-N. The full InChI is InChI=1S/C34H55N3O6/c1-10-23(4)31(36(7)24(5)19-22(2)3)29(42-8)21-30(38)37-18-14-17-28(37)32(43-9)25(6)33(39)35-27(34(40)41)20-26-15-12-11-13-16-26/h11-13,15-16,22-23,25,27-29,31-32H,5,10,14,17-21H2,1-4,6-9H3,(H,35,39)(H,40,41)/t23-,25+,27-,28-,29+,31-,32?/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 601.83 g/mol, XLogP of 4.75, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 156544694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).