(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

C52H79N5O11 — CID 159342384

IUPAC(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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1C)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C52H79N5O11/c1-13-32(6)48(55(10)51(64)37(30(2)3)28-41(58)47(31(4)5)54(9)43(59)21-15-14-18-24-56-44(60)22-23-45(56)61)42(67-11)29-46(62)57-39-26-36(39)27-40(57)49(68-12)34(8)50(63)53-38(52(65)66)25-35-20-17-16-19-33(35)7/h16-17,19-20,22-23,30-32,34,36-40,42,47-49H,13-15,18,21,24-29H2,1-12H3,(H,53,63)(H,65,66)/t32-,34+,36-,37-,38-,39-,40-,42+,47-,48-,49+/m0/s1
InChIKeyLGHGHGBTQVEFKL-ONHFMPQKSA-N
MW950.23 g/mol
LogP5.23
Rot. Bonds28

About (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

(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 (PubChem CID 159342384) has the molecular formula C52H79N5O11 and a molecular weight of 950.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159342384
Molecular FormulaC52H79N5O11
Molecular Weight950.23 g/mol
Exact Mass949.58
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1C)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C52H79N5O11/c1-13-32(6)48(55(10)51(64)37(30(2)3)28-41(58)47(31(4)5)54(9)43(59)21-15-14-18-24-56-44(60)22-23-45(56)61)42(67-11)29-46(62)57-39-26-36(39)27-40(57)49(68-12)34(8)50(63)53-38(52(65)66)25-35-20-17-16-19-33(35)7/h16-17,19-20,22-23,30-32,34,36-40,42,47-49H,13-15,18,21,24-29H2,1-12H3,(H,53,63)(H,65,66)/t32-,34+,36-,37-,38-,39-,40-,42+,47-,48-,49+/m0/s1
InChIKeyLGHGHGBTQVEFKL-ONHFMPQKSA-N
XLogP5.23
TPSA200.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.23
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-3-(2-chlorophenyl)-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]propanoic acid
CID 158121347
(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-[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
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
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
(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-[(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
butane-1-thiol;bis((2S)-2-[[(2R,3R)-3-[(2S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-methylpyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid)
CID 161159368
(2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 158313150
(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
(2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid
CID 135172851

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1C)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (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?
The InChIKey is LGHGHGBTQVEFKL-ONHFMPQKSA-N. The full InChI is InChI=1S/C52H79N5O11/c1-13-32(6)48(55(10)51(64)37(30(2)3)28-41(58)47(31(4)5)54(9)43(59)21-15-14-18-24-56-44(60)22-23-45(56)61)42(67-11)29-46(62)57-39-26-36(39)27-40(57)49(68-12)34(8)50(63)53-38(52(65)66)25-35-20-17-16-19-33(35)7/h16-17,19-20,22-23,30-32,34,36-40,42,47-49H,13-15,18,21,24-29H2,1-12H3,(H,53,63)(H,65,66)/t32-,34+,36-,37-,38-,39-,40-,42+,47-,48-,49+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 950.23 g/mol, XLogP of 5.23, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159342384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).