(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C54H82N6O10 — CID 134565019

IUPAC(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[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](NC(=O)[C@@H]1[C@H]2CC[C@@H]([C@H]2C)N1CCCCCCOc1ccc(C=O)c(N)c1)C(C)C
InChIInChI=1S/C54H82N6O10/c1-10-34(4)48(45(68-8)31-46(62)59-27-18-21-44(59)50(69-9)36(6)51(63)56-42(54(66)67)29-37-19-14-13-15-20-37)58(7)53(65)47(33(2)3)57-52(64)49-40-24-25-43(35(40)5)60(49)26-16-11-12-17-28-70-39-23-22-38(32-61)41(55)30-39/h13-15,19-20,22-23,30,32-36,40,42-45,47-50H,10-12,16-18,21,24-29,31,55H2,1-9H3,(H,56,63)(H,57,64)(H,66,67)/t34-,35-,36+,40-,42-,43-,44-,45+,47-,48-,49-,50+/m0/s1
InChIKeyXSAFTJZJIKBMEC-OEHFCZNCSA-N
MW975.28 g/mol
LogP5.99
Rot. Bonds28

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 134565019) has the molecular formula C54H82N6O10 and a molecular weight of 975.28 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID134565019
Molecular FormulaC54H82N6O10
Molecular Weight975.28 g/mol
Exact Mass974.61
IUPAC Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[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](NC(=O)[C@@H]1[C@H]2CC[C@@H]([C@H]2C)N1CCCCCCOc1ccc(C=O)c(N)c1)C(C)C
InChIInChI=1S/C54H82N6O10/c1-10-34(4)48(45(68-8)31-46(62)59-27-18-21-44(59)50(69-9)36(6)51(63)56-42(54(66)67)29-37-19-14-13-15-20-37)58(7)53(65)47(33(2)3)57-52(64)49-40-24-25-43(35(40)5)60(49)26-16-11-12-17-28-70-39-23-22-38(32-61)41(55)30-39/h13-15,19-20,22-23,30,32-36,40,42-45,47-50H,10-12,16-18,21,24-29,31,55H2,1-9H3,(H,56,63)(H,57,64)(H,66,67)/t34-,35-,36+,40-,42-,43-,44-,45+,47-,48-,49-,50+/m0/s1
InChIKeyXSAFTJZJIKBMEC-OEHFCZNCSA-N
XLogP5.99
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.28
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S)-2-[6-(4-formyl-3-nitrophenoxy)hexyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118192251
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 134565002
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 134565011
(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,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
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 123491647
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
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-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 175818730
(2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 122531694
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 175967720
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-(6-aminohexanoyl)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118175032
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[hexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 155468083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 134565019) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[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](NC(=O)[C@@H]1[C@H]2CC[C@@H]([C@H]2C)N1CCCCCCOc1ccc(C=O)c(N)c1)C(C)C.
What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is XSAFTJZJIKBMEC-OEHFCZNCSA-N. The full InChI is InChI=1S/C54H82N6O10/c1-10-34(4)48(45(68-8)31-46(62)59-27-18-21-44(59)50(69-9)36(6)51(63)56-42(54(66)67)29-37-19-14-13-15-20-37)58(7)53(65)47(33(2)3)57-52(64)49-40-24-25-43(35(40)5)60(49)26-16-11-12-17-28-70-39-23-22-38(32-61)41(55)30-39/h13-15,19-20,22-23,30,32-36,40,42-45,47-50H,10-12,16-18,21,24-29,31,55H2,1-9H3,(H,56,63)(H,57,64)(H,66,67)/t34-,35-,36+,40-,42-,43-,44-,45+,47-,48-,49-,50+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 975.28 g/mol, XLogP of 5.99, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1S,3S,4S,7S)-2-[6-(3-amino-4-formylphenoxy)hexyl]-7-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 134565019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).