(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

C51H77N5O11 — CID 161026115

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-phenylpropanoic 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](Cc1ccccc1)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/C51H77N5O11/c1-12-32(6)47(54(9)50(63)36(30(2)3)28-40(57)46(31(4)5)53(8)42(58)21-17-14-18-24-55-43(59)22-23-44(55)60)41(66-10)29-45(61)56-38-26-35(38)27-39(56)48(67-11)33(7)49(62)52-37(51(64)65)25-34-19-15-13-16-20-34/h13,15-16,19-20,22-23,30-33,35-39,41,46-48H,12,14,17-18,21,24-29H2,1-11H3,(H,52,62)(H,64,65)/t32-,33+,35-,36-,37-,38-,39-,41+,46-,47-,48+/m0/s1
InChIKeyTYZNPDNVBUJEMR-DQEPRWJRSA-N
MW936.20 g/mol
LogP4.92
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-phenylpropanoic 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-phenylpropanoic acid (PubChem CID 161026115) has the molecular formula C51H77N5O11 and a molecular weight of 936.20 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-phenylpropanoic 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-phenylpropanoic acid
PubChem CID161026115
Molecular FormulaC51H77N5O11
Molecular Weight936.20 g/mol
Exact Mass935.56
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-phenylpropanoic 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](Cc1ccccc1)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/C51H77N5O11/c1-12-32(6)47(54(9)50(63)36(30(2)3)28-40(57)46(31(4)5)53(8)42(58)21-17-14-18-24-55-43(59)22-23-44(55)60)41(66-10)29-45(61)56-38-26-35(38)27-39(56)48(67-11)33(7)49(62)52-37(51(64)65)25-34-19-15-13-16-20-34/h13,15-16,19-20,22-23,30-33,35-39,41,46-48H,12,14,17-18,21,24-29H2,1-11H3,(H,52,62)(H,64,65)/t32-,33+,35-,36-,37-,38-,39-,41+,46-,47-,48+/m0/s1
InChIKeyTYZNPDNVBUJEMR-DQEPRWJRSA-N
XLogP4.92
TPSA200.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500936.20
LogP ≤ 54.92
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-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-(2-methylphenyl)propanoic acid
CID 159342384
(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
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
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
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

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-phenylpropanoic 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-phenylpropanoic acid (CID 161026115) 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-phenylpropanoic 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-phenylpropanoic 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-phenylpropanoic 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](Cc1ccccc1)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-phenylpropanoic acid?
The InChIKey is TYZNPDNVBUJEMR-DQEPRWJRSA-N. The full InChI is InChI=1S/C51H77N5O11/c1-12-32(6)47(54(9)50(63)36(30(2)3)28-40(57)46(31(4)5)53(8)42(58)21-17-14-18-24-55-43(59)22-23-44(55)60)41(66-10)29-45(61)56-38-26-35(38)27-39(56)48(67-11)33(7)49(62)52-37(51(64)65)25-34-19-15-13-16-20-34/h13,15-16,19-20,22-23,30-33,35-39,41,46-48H,12,14,17-18,21,24-29H2,1-11H3,(H,52,62)(H,64,65)/t32-,33+,35-,36-,37-,38-,39-,41+,46-,47-,48+/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-phenylpropanoic 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-phenylpropanoic acid has a molecular weight of 936.20 g/mol, XLogP of 4.92, 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-phenylpropanoic acid is sourced from PubChem (CID 161026115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).