2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C34H53N3O7 — CID 122494743

IUPAC2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)[C@@H](C(CC(=O)N1C2CC2C[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C34H53N3O7/c1-9-21(4)31(36(6)29(38)15-20(2)3)28(43-7)19-30(39)37-26-17-24(26)18-27(37)32(44-8)22(5)33(40)35-25(34(41)42)16-23-13-11-10-12-14-23/h10-14,20-22,24-28,31-32H,9,15-19H2,1-8H3,(H,35,40)(H,41,42)/t21?,22?,24?,25?,26?,27-,28?,31-,32?/m0/s1
InChIKeySHAXUTQOBRDHIS-SILRPRFHSA-N
MW615.81 g/mol
LogP3.76
Rot. Bonds17

About 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 122494743) has the molecular formula C34H53N3O7 and a molecular weight of 615.81 g/mol. Its IUPAC name is 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID122494743
Molecular FormulaC34H53N3O7
Molecular Weight615.81 g/mol
Exact Mass615.39
IUPAC Name2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)[C@@H](C(CC(=O)N1C2CC2C[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C34H53N3O7/c1-9-21(4)31(36(6)29(38)15-20(2)3)28(43-7)19-30(39)37-26-17-24(26)18-27(37)32(44-8)22(5)33(40)35-25(34(41)42)16-23-13-11-10-12-14-23/h10-14,20-22,24-28,31-32H,9,15-19H2,1-8H3,(H,35,40)(H,41,42)/t21?,22?,24?,25?,26?,27-,28?,31-,32?/m0/s1
InChIKeySHAXUTQOBRDHIS-SILRPRFHSA-N
XLogP3.76
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.81
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 161026115
tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 135146239
(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
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
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449
(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
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
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
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
(2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-methylphenyl)propanoic acid
CID 159342384
(2S)-2-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118087497
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 122494743) is 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)[C@@H](C(CC(=O)N1C2CC2C[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CC(C)C.
What is the InChIKey of 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SHAXUTQOBRDHIS-SILRPRFHSA-N. The full InChI is InChI=1S/C34H53N3O7/c1-9-21(4)31(36(6)29(38)15-20(2)3)28(43-7)19-30(39)37-26-17-24(26)18-27(37)32(44-8)22(5)33(40)35-25(34(41)42)16-23-13-11-10-12-14-23/h10-14,20-22,24-28,31-32H,9,15-19H2,1-8H3,(H,35,40)(H,41,42)/t21?,22?,24?,25?,26?,27-,28?,31-,32?/m0/s1.
What are the key properties of 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 615.81 g/mol, XLogP of 3.76, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-3-[(3S)-2-[(4S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122494743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).