(2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid

C25H35N5O2S — CID 121225426

IUPAC(2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid
SMILESO=C(S)[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)CCNc1ccccc1
InChIInChI=1S/C25H35N5O2S/c31-24(10-11-27-20-8-2-1-3-9-20)30-16-19-7-5-4-6-18(19)12-22(30)15-28-23(25(32)33)13-21-14-26-17-29-21/h1-3,8-9,14,17-19,22-23,27-28H,4-7,10-13,15-16H2,(H,26,29)(H,32,33)/t18-,19-,22+,23-/m0/s1
InChIKeySAFCEHDJGSUCON-LBVMUVSTSA-N
MW469.66 g/mol
LogP3.28
Rot. Bonds10

About (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid

(2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid (PubChem CID 121225426) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid
PubChem CID121225426
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name(2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid
SMILESO=C(S)[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)CCNc1ccccc1
InChIInChI=1S/C25H35N5O2S/c31-24(10-11-27-20-8-2-1-3-9-20)30-16-19-7-5-4-6-18(19)12-22(30)15-28-23(25(32)33)13-21-14-26-17-29-21/h1-3,8-9,14,17-19,22-23,27-28H,4-7,10-13,15-16H2,(H,26,29)(H,32,33)/t18-,19-,22+,23-/m0/s1
InChIKeySAFCEHDJGSUCON-LBVMUVSTSA-N
XLogP3.28
TPSA90.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid with MolForge

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Related Compounds

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CID 90478332
(2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
CID 154732791
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CID 118729215
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2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid?
The IUPAC name of (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid (CID 121225426) is (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid.
What is the SMILES notation for (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid?
The canonical SMILES for (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid is O=C(S)[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)CCNc1ccccc1.
What is the InChIKey of (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid?
The InChIKey is SAFCEHDJGSUCON-LBVMUVSTSA-N. The full InChI is InChI=1S/C25H35N5O2S/c31-24(10-11-27-20-8-2-1-3-9-20)30-16-19-7-5-4-6-18(19)12-22(30)15-28-23(25(32)33)13-21-14-26-17-29-21/h1-3,8-9,14,17-19,22-23,27-28H,4-7,10-13,15-16H2,(H,26,29)(H,32,33)/t18-,19-,22+,23-/m0/s1.
What are the key properties of (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid?
(2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid has a molecular weight of 469.66 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid is sourced from PubChem (CID 121225426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).