(2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide

C52H53N5O3 — CID 154945509

IUPAC(2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
SMILESC#Cc1cccc(-c2ccc(C(=O)N3C[C@H]4CCCC[C@@H]4C[C@H]3CN[C@@H](Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(=O)N(C)OC)cc2)c1
InChIInChI=1S/C52H53N5O3/c1-4-38-17-16-20-41(31-38)39-27-29-40(30-28-39)50(58)57-35-43-19-15-14-18-42(43)32-48(57)34-53-49(51(59)55(2)60-3)33-47-36-56(37-54-47)52(44-21-8-5-9-22-44,45-23-10-6-11-24-45)46-25-12-7-13-26-46/h1,5-13,16-17,20-31,36-37,42-43,48-49,53H,14-15,18-19,32-35H2,2-3H3/t42-,43-,48+,49+/m1/s1
InChIKeyJZJFXVJPDOOOCV-ZMZIPIOQSA-N
MW796.03 g/mol
LogP8.61
Rot. Bonds13

About (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide

(2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide (PubChem CID 154945509) has the molecular formula C52H53N5O3 and a molecular weight of 796.03 g/mol. Its IUPAC name is (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
PubChem CID154945509
Molecular FormulaC52H53N5O3
Molecular Weight796.03 g/mol
Exact Mass795.41
IUPAC Name(2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
SMILESC#Cc1cccc(-c2ccc(C(=O)N3C[C@H]4CCCC[C@@H]4C[C@H]3CN[C@@H](Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(=O)N(C)OC)cc2)c1
InChIInChI=1S/C52H53N5O3/c1-4-38-17-16-20-41(31-38)39-27-29-40(30-28-39)50(58)57-35-43-19-15-14-18-42(43)32-48(57)34-53-49(51(59)55(2)60-3)33-47-36-56(37-54-47)52(44-21-8-5-9-22-44,45-23-10-6-11-24-45)46-25-12-7-13-26-46/h1,5-13,16-17,20-31,36-37,42-43,48-49,53H,14-15,18-19,32-35H2,2-3H3/t42-,43-,48+,49+/m1/s1
InChIKeyJZJFXVJPDOOOCV-ZMZIPIOQSA-N
XLogP8.61
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.03
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
The IUPAC name of (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide (CID 154945509) is (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide is C#Cc1cccc(-c2ccc(C(=O)N3C[C@H]4CCCC[C@@H]4C[C@H]3CN[C@@H](Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(=O)N(C)OC)cc2)c1.
What is the InChIKey of (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
The InChIKey is JZJFXVJPDOOOCV-ZMZIPIOQSA-N. The full InChI is InChI=1S/C52H53N5O3/c1-4-38-17-16-20-41(31-38)39-27-29-40(30-28-39)50(58)57-35-43-19-15-14-18-42(43)32-48(57)34-53-49(51(59)55(2)60-3)33-47-36-56(37-54-47)52(44-21-8-5-9-22-44,45-23-10-6-11-24-45)46-25-12-7-13-26-46/h1,5-13,16-17,20-31,36-37,42-43,48-49,53H,14-15,18-19,32-35H2,2-3H3/t42-,43-,48+,49+/m1/s1.
What are the key properties of (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide?
(2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide has a molecular weight of 796.03 g/mol, XLogP of 8.61, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,4aR,8aS)-2-[4-(3-ethynylphenyl)benzoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-N-methoxy-N-methyl-3-(1-tritylimidazol-4-yl)propanamide is sourced from PubChem (CID 154945509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).