2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C51H78N6O11 — CID 161426279

IUPAC2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CC2(CC2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C51H78N6O11/c1-12-33(6)45(55(9)49(64)43(31(2)3)53-48(63)44(32(4)5)54(8)39(58)21-17-14-18-26-56-40(59)22-23-41(56)60)38(67-10)28-42(61)57-30-51(24-25-51)29-37(57)46(68-11)34(7)47(62)52-36(50(65)66)27-35-19-15-13-16-20-35/h13,15-16,19-20,22-23,31-34,36-38,43-46H,12,14,17-18,21,24-30H2,1-11H3,(H,52,62)(H,53,63)(H,65,66)/t33-,34+,36?,37-,38+,43-,44-,45?,46+/m0/s1
InChIKeyVXKAUKXVYIZFSI-FSGUOWGFSA-N
MW951.22 g/mol
LogP4.22
Rot. Bonds27

About 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 161426279) has the molecular formula C51H78N6O11 and a molecular weight of 951.22 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID161426279
Molecular FormulaC51H78N6O11
Molecular Weight951.22 g/mol
Exact Mass950.57
IUPAC Name2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CC2(CC2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C51H78N6O11/c1-12-33(6)45(55(9)49(64)43(31(2)3)53-48(63)44(32(4)5)54(8)39(58)21-17-14-18-26-56-40(59)22-23-41(56)60)38(67-10)28-42(61)57-30-51(24-25-51)29-37(57)46(68-11)34(7)47(62)52-36(50(65)66)27-35-19-15-13-16-20-35/h13,15-16,19-20,22-23,31-34,36-38,43-46H,12,14,17-18,21,24-30H2,1-11H3,(H,52,62)(H,53,63)(H,65,66)/t33-,34+,36?,37-,38+,43-,44-,45?,46+/m0/s1
InChIKeyVXKAUKXVYIZFSI-FSGUOWGFSA-N
XLogP4.22
TPSA212.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500951.22
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 135146155
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5R)-4-[[(2S)-2-[[(2S)-2-[6-(3-bromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 121401552
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 145068104
2-[[3-[1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 123531212
3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
CID 122494796
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 86685783
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]iminomethyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 142321715
(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
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 88938272
prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 88998689
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 163769216
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylhexanamide
CID 176995451

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 161426279) is 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)C([C@@H](CC(=O)N1CC2(CC2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VXKAUKXVYIZFSI-FSGUOWGFSA-N. The full InChI is InChI=1S/C51H78N6O11/c1-12-33(6)45(55(9)49(64)43(31(2)3)53-48(63)44(32(4)5)54(8)39(58)21-17-14-18-26-56-40(59)22-23-41(56)60)38(67-10)28-42(61)57-30-51(24-25-51)29-37(57)46(68-11)34(7)47(62)52-36(50(65)66)27-35-19-15-13-16-20-35/h13,15-16,19-20,22-23,31-34,36-38,43-46H,12,14,17-18,21,24-30H2,1-11H3,(H,52,62)(H,53,63)(H,65,66)/t33-,34+,36?,37-,38+,43-,44-,45?,46+/m0/s1.
What are the key properties of 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 951.22 g/mol, XLogP of 4.22, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-3-[(6S)-5-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-azaspiro[2.4]heptan-6-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 161426279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).